Gaussian 16 GINC-HAMILTON35 ALCAMI Optimization fenoxanil CONF10 water EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 86 86 586 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H18Cl2N2O2)] C1[X(C15H18Cl2N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 311.0786999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6255,-2.3837,-1.6839;3.8184,2.4435,-.8195;.3151,-1.9612,.8111;-2.0401,-.0884,2.629;-1.9307,-.448,.4;-1.5797,2.8454,1.1252;-2.6637,.738,-.0109;-2.5033,.9425,-1.544;-4.1375,.6882,.4003;-3.2162,-.1386,-2.3491;-1.0451,1.0563,-1.9817;-1.5956,-.7063,1.6719;-.6053,-1.8498,1.8864;-2.0455,1.9094,.6429;-1.3331,-3.1746,1.9958;1.1237,-.9202,.5225;1.832,-.9975,-.6789;1.2819,.2158,1.3087;2.6661,.0227,-1.0942;2.1078,1.252,.898;2.7927,1.1506,-.2983;-2.9959,1.8962,-1.7527;-1.511,-1.0055,-.3308;-4.2533,.7139,1.4808;-4.6723,1.5386,-.0217;-4.5946,-.2272,.0308;-4.2883,-.1646,-2.1611;-3.08,.0606,-3.4122;-2.8123,-1.1345,-2.157;-1.0077,1.3759,-3.0231;-.4815,1.7871,-1.3998;-.5192,.1018,-1.9267;-.0791,-1.6451,2.8241;-.6294,-3.9768,2.2144;-1.8683,-3.4158,1.0775;-2.0534,-3.1308,2.8114;.7722,.3228,2.2563;3.1997,-.0626,-2.0307;2.2079,2.1293,1.5217; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490623/Gau-1344892.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490623/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization fenoxanil CONF10 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 15 15 15 16 16 17 18 18 19 19 20 20 17 21 13 16 12 7 12 23 14 8 9 14 10 11 22 24 25 26 27 28 29 30 31 32 13 15 33 34 35 36 17 18 19 20 37 21 38 21 39 1.7246 1.7306 1.4199 1.3494 1.2228 1.4535 1.3405 1.0105 1.1513 1.5549 1.5309 1.4772 1.5248 1.5267 1.0935 1.087 1.0896 1.0878 1.0887 1.0902 1.0918 1.0899 1.091 1.0912 1.5279 1.5155 1.0945 1.0893 1.0899 1.089 1.3968 1.3905 1.3817 1.3873 1.0813 1.3862 1.0813 1.3822 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 7 7 12 5 5 5 8 8 9 7 7 7 10 10 11 7 7 7 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 4 4 5 3 3 3 12 12 15 13 13 13 34 34 35 3 3 17 1 1 16 16 16 20 17 17 21 18 18 21 2 2 19 3 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 12 23 23 8 9 14 9 14 14 10 11 22 11 22 22 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 5 13 13 12 15 33 15 33 33 34 35 36 35 36 36 17 18 18 16 19 19 20 37 37 21 38 38 21 39 39 19 20 20 119.3329 123.473 117.0766 118.4328 109.5133 112.5195 108.1108 111.6181 106.7941 108.0497 112.2802 113.0156 104.8588 110.3654 107.8766 108.0868 111.6421 110.0633 109.9165 108.3146 108.2267 108.5999 112.7149 109.0857 112.3867 107.2044 108.1864 106.9797 109.1813 112.9802 112.3731 107.1863 106.747 108.062 123.6709 120.2596 116.0688 111.8729 107.2999 110.5989 110.6816 106.9723 109.423 110.3653 111.6185 109.6637 108.8673 107.8549 108.3728 116.4259 125.276 118.287 119.0146 119.3822 121.584 120.6987 121.5153 117.7858 118.9077 120.0006 121.0892 119.7644 119.3704 120.8651 119.2829 119.9659 120.7509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 6 6 14 14 7 7 2 2 -1 -2 180.3761 estimate D2E/DX2|estimate D2E/DX2 182.0496 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 16 16 16 13 13 12 12 12 23 23 23 7 7 23 23 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 7 7 7 11 11 11 22 22 22 7 7 7 10 10 10 22 22 22 4 4 4 5 5 5 3 3 3 12 12 12 33 33 33 3 3 18 18 3 3 17 17 1 1 16 16 16 16 37 37 17 17 38 38 18 18 39 39 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 13 16 16 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 15 33 17 18 8 9 14 8 9 14 4 13 4 13 10 11 22 10 11 22 10 11 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 3 15 33 3 15 33 34 35 36 34 35 36 34 35 36 1 19 1 19 20 37 20 37 21 38 21 38 21 39 21 39 2 20 2 20 2 19 2 19 60.2402 -178.1831 -58.8984 -169.0446 9.7211 162.7489 -72.4965 46.7458 -5.5094 119.2451 -121.5125 11.5616 -168.7454 179.6706 -0.6364 68.4716 -57.1662 -174.6618 -56.8046 177.5576 60.0621 -174.692 59.6701 -57.8254 65.9974 -173.6831 -54.1128 -170.4113 -50.0919 69.4785 -53.2805 67.0389 -173.3907 60.4217 179.3781 -62.1503 -172.5081 -53.5517 64.92 -54.6239 64.3324 -177.1959 -169.8248 -50.6592 71.9388 63.5141 -177.3202 -54.7222 -54.2407 64.9249 -172.4771 -148.0719 92.3203 -26.8132 32.2239 -87.3839 153.4826 61.4272 -59.781 -179.8907 -176.2522 62.5397 -57.5701 -58.6095 -179.8177 60.0726 0.0752 178.4737 -178.7806 -0.382 -177.8403 2.3255 0.9045 -178.9297 178.0213 -1.4009 -0.3715 -179.7938 -0.6712 179.4347 179.169 -0.7251 -179.1861 0.6204 0.2296 -179.9638 179.6975 -0.1077 -0.41 179.7847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 607 A 586 A 934 607 2063.4856451120 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 586 RedAO= T EigKep= 1.33D-06 NBF= 586 NBsUse= 585 1.00D-06 EigRej= 6.89D-07 NBFU= 585 Berny optimization. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00303 0.00416 0.00483 0.00549 0.00700 0.00903 0.01356 0.01884 0.02174 0.02224 0.02237 0.02269 0.02284 0.02299 0.02301 0.02309 0.02441 0.02532 0.03650 0.03921 0.04531 0.04945 0.05015 0.05264 0.05307 0.05380 0.05492 0.05656 0.05730 0.05761 0.05777 0.05792 0.05904 0.06171 0.07239 0.08147 0.08257 0.08320 0.10068 0.15035 0.15456 0.15806 0.15985 0.15998 0.15999 0.16000 0.16000 0.16004 0.16009 0.16032 0.16053 0.16085 0.16117 0.16143 0.16246 0.17397 0.17658 0.19221 0.19799 0.20696 0.21717 0.22388 0.22543 0.23923 0.24632 0.24860 0.25000 0.25504 0.26122 0.28037 0.28504 0.29438 0.29720 0.29873 0.30662 0.31129 0.32785 0.34154 0.34434 0.34600 0.34673 0.34703 0.34773 0.34809 0.34827 0.34828 0.34893 0.34909 0.34937 0.34980 0.35084 0.35175 0.35263 0.35848 0.35880 0.36491 0.38609 0.42337 0.43627 0.44366 0.45895 0.47664 0.47979 0.48269 0.49048 0.56193 0.56999 0.66865 0.92427 1.33349 -3.38310319e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.31776 3.33335 2.72317 2.58570 2.33186 2.77792 2.54118 1.90994 2.18204 2.96633 2.91119 2.79977 2.89901 2.90197 2.06722 2.05888 2.06306 2.05861 2.06121 2.06509 2.06778 2.06442 2.06452 2.06424 2.90125 2.87305 2.06373 2.06226 2.06369 2.06249 2.65170 2.63851 2.62297 2.63114 2.04282 2.62721 2.04370 2.62230 2.04463 2.08763 2.17941 2.04124 2.05058 1.91024 1.94187 1.89898 1.96218 1.86503 1.88281 1.96276 1.96530 1.82120 1.92997 1.88672 1.89185 1.92647 1.91862 1.90945 1.90571 1.89659 1.90675 1.96327 1.89721 1.95468 1.88035 1.89243 1.87233 1.90499 1.96174 1.95210 1.88240 1.87378 1.88554 2.16708 2.08992 2.02617 1.95981 1.86011 1.92214 1.93500 1.86398 1.92363 1.91383 1.92857 1.91182 1.90710 1.89880 1.90343 2.03829 2.17764 2.06670 2.08850 2.07354 2.12081 2.10774 2.10728 2.06806 2.07012 2.09786 2.11507 2.08352 2.09153 2.10809 2.07665 2.08909 2.11741 3.15632 3.19723 1.10546 -3.05576 -0.96930 -2.94931 0.15573 2.83919 -1.26488 0.80708 -0.13212 2.04700 -2.16423 0.15094 -2.99662 3.12142 -0.02614 1.17565 -1.01890 -3.06691 -0.99163 3.09701 1.04900 -3.05403 1.03461 -1.01341 1.10458 -3.07536 -0.98156 -3.02895 -0.92570 1.16811 -0.97706 1.12619 -3.06319 1.04650 3.12734 -1.09022 -3.02309 -0.94225 1.12337 -0.95466 1.12618 -3.09138 -2.98525 -0.89762 1.22706 1.08575 -3.10980 -0.98513 -0.97956 1.10807 -3.05044 -2.73058 1.47403 -0.62195 0.41670 -1.66188 2.52533 1.07366 -1.02957 -3.12695 -3.07188 1.10808 -0.98930 -1.01183 -3.11506 1.07074 -0.01157 3.10143 -3.11903 -0.00603 -3.09431 0.03190 0.01019 3.13640 3.10903 -0.01501 -0.00421 -3.12825 -0.00407 3.12791 -3.13061 0.00137 -3.12290 0.01064 0.00096 3.13450 3.12688 -0.00660 -0.00501 -3.13849 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00002 0.00005 0.00001 0.00004 0.00002 -0.00008 0.00003 0.00002 -0.00003 0.00007 0.00003 0.00001 -0.00002 -0.00003 -0.00006 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00004 -0.00005 -0.00001 -0.00003 0.00001 -0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00004 -0.00003 0.00030 0.00040 0.00001 0.00009 0.00001 -0.00062 -0.00054 -0.00063 -0.00026 -0.00028 0.00038 0.00036 0.00017 0.00011 0.00016 0.00009 0.00004 0.00009 0.00010 0.00005 0.00010 -0.00003 -0.00003 -0.00003 0.00006 0.00006 0.00006 0.00008 0.00008 0.00009 -0.00025 -0.00026 -0.00029 -0.00017 -0.00018 -0.00020 -0.00028 -0.00029 -0.00031 0.00002 0.00002 0.00004 -0.00008 -0.00008 -0.00006 0.00001 0.00001 0.00003 -0.00008 -0.00003 -0.00007 -0.00007 -0.00002 -0.00006 -0.00005 -0.00005 -0.00006 -0.00009 -0.00008 -0.00009 -0.00006 -0.00005 -0.00006 0.00014 0.00008 0.00004 -0.00001 -0.00009 -0.00006 0.00001 0.00004 -0.00004 -0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00004 -0.00002 -0.00006 -0.00001 -0.00006 -0.00001 0.00005 0.00001 0.00004 -0.00001 3.31777 3.33335 2.72316 2.58571 2.33186 2.77788 2.54115 1.90994 2.18204 2.96639 2.91119 2.79976 2.89902 2.90199 2.06722 2.05888 2.06305 2.05860 2.06120 2.06508 2.06778 2.06442 2.06451 2.06423 2.90126 2.87306 2.06374 2.06226 2.06369 2.06248 2.65169 2.63851 2.62297 2.63114 2.04283 2.62722 2.04370 2.62230 2.04462 2.08764 2.17943 2.04129 2.05059 1.91028 1.94188 1.89889 1.96221 1.86505 1.88277 1.96283 1.96534 1.82120 1.92995 1.88668 1.89179 1.92646 1.91859 1.90944 1.90573 1.89660 1.90678 1.96331 1.89720 1.95468 1.88034 1.89244 1.87231 1.90499 1.96177 1.95211 1.88238 1.87376 1.88554 2.16709 2.08996 2.02612 1.95980 1.86008 1.92215 1.93500 1.86399 1.92365 1.91382 1.92858 1.91180 1.90709 1.89880 1.90344 2.03828 2.17764 2.06670 2.08849 2.07354 2.12081 2.10774 2.10727 2.06807 2.07010 2.09787 2.11508 2.08351 2.09154 2.10809 2.07665 2.08908 2.11743 3.15630 3.19720 1.10546 -3.05580 -0.96933 -2.94902 0.15613 2.83920 -1.26479 0.80708 -0.13274 2.04645 -2.16486 0.15067 -2.99690 3.12179 -0.02578 1.17581 -1.01878 -3.06675 -0.99153 3.09705 1.04909 -3.05393 1.03466 -1.01331 1.10454 -3.07540 -0.98158 -3.02889 -0.92564 1.16817 -0.97697 1.12627 -3.06310 1.04625 3.12708 -1.09051 -3.02326 -0.94243 1.12317 -0.95494 1.12590 -3.09169 -2.98523 -0.89760 1.22710 1.08567 -3.10989 -0.98519 -0.97955 1.10808 -3.05041 -2.73066 1.47400 -0.62202 0.41663 -1.66189 2.52527 1.07361 -1.02961 -3.12700 -3.07197 1.10799 -0.98940 -1.01189 -3.11511 1.07068 -0.01144 3.10151 -3.11899 -0.00604 -3.09440 0.03184 0.01020 3.13644 3.10899 -0.01505 -0.00420 -3.12823 -0.00407 3.12793 -3.13065 0.00135 -3.12295 0.01063 0.00090 3.13448 3.12693 -0.00659 -0.00497 -3.13850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001773 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.686598e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 15 15 15 16 16 17 18 18 19 19 20 20 17 21 13 16 12 7 12 23 14 8 9 14 10 11 22 24 25 26 27 28 29 30 31 32 13 15 33 34 35 36 17 18 19 20 37 21 38 21 39 1.7557 1.7639 1.441 1.3683 1.234 1.47 1.3447 1.0107 1.1547 1.5697 1.5405 1.4816 1.5341 1.5357 1.0939 1.0895 1.0917 1.0894 1.0907 1.0928 1.0942 1.0924 1.0925 1.0923 1.5353 1.5204 1.0921 1.0913 1.0921 1.0914 1.4032 1.3962 1.388 1.3923 1.081 1.3903 1.0815 1.3877 1.082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 7 7 12 5 5 5 8 8 9 7 7 7 10 10 11 7 7 7 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 4 4 5 3 3 3 12 12 15 13 13 13 34 34 35 3 3 17 1 1 16 16 16 20 17 17 21 18 18 21 2 2 19 3 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 12 23 23 8 9 14 9 14 14 10 11 22 11 22 22 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 5 13 13 12 15 33 15 33 33 34 35 36 35 36 36 17 18 18 16 19 19 20 37 37 21 38 38 21 39 39 19 20 20 119.6123 124.8707 116.9546 117.4894 109.4487 111.2607 108.8033 112.4246 106.8583 107.8768 112.4578 112.6036 104.3468 110.579 108.101 108.3949 110.3784 109.9289 109.4032 109.1889 108.6666 109.2489 112.4873 108.7019 111.9947 107.7363 108.4285 107.2764 109.148 112.3995 111.8471 107.8533 107.36 108.0336 124.1645 119.7437 116.091 112.2888 106.5766 110.1307 110.8675 106.798 110.2156 109.6542 110.4987 109.5391 109.2689 108.793 109.0584 116.7852 124.7698 118.4132 119.662 118.805 121.5132 120.7648 120.7383 118.4912 118.609 120.1984 121.1847 119.3769 119.836 120.7848 118.9834 119.6961 121.3188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 6 14 7 2 -1 180.8439 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 16 16 16 13 13 12 12 12 23 23 23 7 7 23 23 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 7 7 7 11 11 11 22 22 22 7 7 7 10 10 10 22 22 22 4 4 4 5 5 5 3 3 3 12 12 12 33 33 33 3 3 18 18 3 3 17 17 1 1 16 16 16 16 37 37 17 17 38 38 18 18 39 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 13 16 16 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 15 33 17 18 8 9 14 8 9 14 4 13 4 13 10 11 22 10 11 22 10 11 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 3 15 33 3 15 33 34 35 36 34 35 36 34 35 36 1 19 1 19 20 37 20 37 21 38 21 38 21 39 21 39 2 20 2 20 2 19 2 63.3384 -175.0822 -55.5371 -168.9832 8.9227 162.6736 -72.4723 46.2421 -7.5699 117.2842 -124.0014 8.648 -171.6937 178.8441 -1.4976 67.3597 -58.3785 -175.7211 -56.8161 177.4458 60.1032 -174.9833 59.2786 -58.0641 63.2875 -176.2054 -56.239 -173.5459 -53.0388 66.9275 -55.9812 64.5259 -175.5078 59.9599 179.1833 -62.4651 -173.2104 -53.987 64.3645 -54.6979 64.5255 -177.1229 -171.0423 -51.4299 70.3051 62.2089 -178.1786 -56.4436 -56.1246 63.4879 -174.7771 -156.4505 84.4559 -35.6351 23.8751 -95.2185 144.6905 61.5162 -58.9898 -179.161 -176.0058 63.4882 -56.6829 -57.9738 -178.4798 61.3491 -0.6631 177.6988 -178.7074 -0.3456 -177.2906 1.8277 0.584 179.7024 178.1344 -0.8597 -0.2412 -179.2353 -0.233 179.2163 -179.3708 0.0785 -178.9287 0.6097 0.055 179.5935 179.157 -0.3782 -0.2869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0530955837 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 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2.768777 1.092442 5.197142 5.927472 3.870044 6.951365 4.668366 4.342627 4.846603 4.212344 4.723751 4.401049 2.441784 3.667834 5.621113 4.810226 4.989459 3.739697 2.488643 3.203487 0.000000 5.081899 4.391528 4.609938 4.734900 3.252784 2.945426 2.797241 2.197816 4.237558 3.491246 1.092497 4.156667 4.998178 2.574329 6.251714 3.846160 3.962088 3.580432 3.846728 3.437132 3.568015 2.537454 3.237345 4.871323 4.437047 4.802861 4.355978 3.723255 3.824787 1.766008 0.000000 3.476256 4.643381 3.544817 4.785893 2.772395 4.222798 2.935493 2.190875 4.351802 2.763712 1.092348 3.826430 4.292171 3.474312 5.344380 2.965261 2.772300 3.378890 3.043931 3.598974 3.433023 3.071426 2.215426 5.067860 4.823104 4.536567 3.804527 2.996671 2.628192 1.760332 1.767953 0.000000 4.940761 6.747652 2.086259 2.546949 3.252247 5.125931 4.529460 5.608570 5.305175 6.195992 5.544239 2.125749 1.092080 4.659817 2.156755 2.702055 4.061074 2.743344 5.082177 4.097059 5.077004 6.479071 3.462990 4.992350 6.300280 5.532082 6.663883 7.078056 5.636972 6.581430 5.437878 4.963588 0.000000 4.834001 8.402251 2.625477 4.115562 4.244230 7.085752 5.668766 6.578462 6.116295 6.594794 6.722869 3.461424 2.149070 6.340199 1.091301 3.904107 4.838201 4.676843 6.158345 6.032114 6.648346 7.568812 4.108555 5.885954 7.205743 5.890112 6.911109 7.463278 5.750513 7.651228 6.981578 5.966292 2.473580 0.000000 4.606966 8.440294 2.617698 3.613235 3.152930 6.375318 4.458319 5.292554 4.710785 5.091929 5.727836 2.791965 2.160300 5.438452 1.092057 3.947446 4.774347 4.829607 6.117980 6.160710 6.691866 6.258945 2.995557 4.637234 5.787637 4.296917 5.271719 6.005432 4.262394 6.614451 6.175107 5.090222 3.064552 1.780475 0.000000 5.927331 8.944833 3.328721 2.957991 3.701867 6.251821 4.908665 6.114534 5.008211 6.252414 6.591073 2.722290 2.147699 5.521190 1.091423 4.533475 5.685364 4.991180 6.938516 6.378003 7.214923 6.962571 3.966917 4.546714 6.081168 4.853111 6.356048 7.260426 5.610147 7.599666 6.787868 6.082162 2.493476 1.774697 1.778251 0.000000 4.894653 4.863094 2.736215 3.066196 3.318370 3.925156 4.178446 4.985685 5.378628 5.977586 4.483179 2.707578 2.597385 3.787409 4.088641 2.158934 3.394968 1.081016 3.874226 2.131476 3.371063 5.717239 3.538144 5.264127 6.151785 5.901125 6.656646 6.686496 5.665501 5.462924 4.019848 4.054862 2.177870 4.482700 4.721031 4.508553 0.000000 2.842843 2.872207 4.505887 7.181114 5.665194 6.901025 6.293323 5.725081 7.763289 6.078086 4.360064 6.169031 5.796210 6.500662 6.862093 3.412557 2.146230 3.874897 1.081482 3.404717 2.158584 6.503571 4.952522 8.312900 8.324312 7.910387 7.150287 6.013845 5.636635 4.430317 4.438224 3.543676 6.089628 6.948451 6.855249 7.826743 4.955658 0.000000 5.613603 2.879093 4.589560 5.164873 4.971616 4.345455 5.361616 5.643081 6.774433 6.836925 4.609089 4.841672 4.919867 4.615285 6.426041 3.401078 3.858362 2.146688 3.402921 1.081970 2.152477 6.147828 5.037232 6.870688 7.275171 7.433652 7.692247 7.243076 6.734336 5.270031 3.797560 4.374444 4.589135 6.753165 6.927987 6.933368 2.446340 4.301276 0.000000 C15H18Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7619,2.199,1.9717;4.333,-1.818,-.6113;-.045,2.1482,-.302;-2.668,.4524,-2.0476;-1.8629,.1483,.0629;-1.7817,-2.7995,-1.6926;-2.3984,-1.1987,.3077;-1.7092,-1.8123,1.5775;-3.9343,-1.1763,.4256;-2.0947,-1.076,2.867;-.1821,-1.8942,1.4387;-1.9731,.8204,-1.0966;-1.1731,2.1268,-1.1984;-2.0429,-2.0693,-.8371;-2.0393,3.322,-.834;.9643,1.2385,-.4637;1.9091,1.1518,.5702;1.0905,.3745,-1.5532;2.9461,.2302,.5299;2.1223,-.5589,-1.6061;3.0357,-.6238,-.5635;-2.1057,-2.8302,1.6359;-1.2504,.5331,.7688;-4.3822,-.852,-.5131;-4.303,-2.1735,.6736;-4.2269,-.4797,1.2105;-3.1684,-1.1025,3.0575;-1.595,-1.5601,3.7097;-1.7714,-.0307,2.8543;.2234,-2.4693,2.2744;.126,-2.3859,.513;.2823,-.9059,1.4674;-.8328,2.2088,-2.2329;-1.4736,4.2437,-.981;-2.3601,3.2584,.2079;-2.9205,3.3439,-1.4776;.381,.4056,-2.3682;3.6554,.1734,1.3444;2.1985,-1.2297,-2.4516; 0.3213813 0.2001111 0.1741328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 603 603 603 603 603 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 586 RedAO= T EigKep= 1.37D-06 NBF= 586 NBsUse= 585 1.00D-06 EigRej= 7.66D-07 NBFU= 585 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 603 602 603 603 603 MxSgAt= 39 MxSgA2= 39. 1 -1.18470971e+00 1.31270301e+00 2.35923052e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000794815 -0.011561419 -0.009695143 0.008806308 0.011236020 -0.004515180 -0.001942464 -0.010427128 -0.003104148 -0.005429891 0.007610583 0.013205473 0.001128581 -0.005153833 -0.003058398 0.002908026 0.006455957 0.002603653 -0.001915511 0.006027742 -0.001070043 -0.000822510 0.002521151 -0.004234069 -0.006267642 -0.000482925 0.002211055 -0.002981862 -0.002803434 -0.002987264 0.004827282 0.001130286 -0.001787393 0.003780633 -0.007338142 -0.004297655 -0.003943812 -0.001970601 0.008726412 -0.001877854 -0.001770818 -0.000809536 -0.002038779 -0.003990088 0.001291497 0.005036581 0.005807716 -0.000683518 0.000852847 0.005443220 0.002592152 -0.001457822 0.001596292 0.005283968 0.002861163 -0.000025792 -0.004437336 -0.000042744 0.003334964 0.003941889 -0.004885963 -0.006207206 0.002102205 -0.000259726 0.000486991 0.000520959 0.001496012 -0.001151154 0.000900729 0.001558838 -0.000443680 0.001763806 -0.000178706 0.001509702 -0.001063477 0.000291873 -0.001403196 -0.000680229 -0.001347226 0.000098149 0.000698118 0.000720458 0.000669123 -0.001724105 0.001051559 -0.001386486 0.000783137 -0.000373167 0.000430069 -0.001928871 0.000373803 0.000437524 0.001629968 0.000666336 -0.001143177 0.000846796 -0.000098521 0.000932584 -0.001280892 0.002213453 -0.000417324 -0.000175526 0.000122459 0.000894833 -0.002145423 -0.001354050 0.000951164 0.001531736 -0.001013107 -0.000990978 -0.000623191 0.000007407 0.000173621 -0.000417021 0.000322555 0.000919691 0.000084867 0.013205473 0.003714204 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1763.13438123198 -1763.13438826887 -0.000007036889 -1763.13438826641 0.000000002459 -1763.13438834539 -0.000000078981 -1763.13438834859 -0.000000003196 -1763.13438834951 -0.000000000921 -1763.13438834967 -0.000000000154 -1763.13438834957 0.000000000096 -1763.13438834974 -0.000000000174 -1763.13438834972 0.000000000021 -1763.13438835 10 1.757289545073e+03 -8.238548719259e+03 2.672704312150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414829134 LenY= 1414460078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT121421.500S 2024-09-19T16:03:30.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.120914 0.371880 0.014245 -0.398515 0.099268 -0.360237 1.108338 -0.263983 -0.536431 -0.591356 -0.490884 -0.071163 -0.108579 -0.552862 -0.718079 -1.523023 0.813883 -0.060759 -0.552652 -0.626620 0.798266 0.188122 0.350195 0.189315 0.187474 0.194841 0.165708 0.167632 0.169899 0.171030 0.159813 0.187020 0.252434 0.182739 0.187618 0.189310 0.195951 0.198337 0.190910 -0.00000 -101.56509 -101.56177 -19.17648 -19.11490 -14.35951 -14.32494 -10.29551 -10.27011 -10.26150 -10.25121 -10.25026 -10.24568 -10.22568 -10.20205 -10.19616 -10.19435 -10.19298 -10.16908 -10.16857 -10.15808 -10.15602 -9.47971 -9.47636 -7.24435 -7.24088 -7.23462 -7.23406 -7.23122 -7.23093 -1.09412 -1.06182 -0.96024 -0.92303 -0.91423 -0.88098 -0.83831 -0.83064 -0.79567 -0.76329 -0.76120 -0.73163 -0.69400 -0.67638 -0.66221 -0.63597 -0.61811 -0.60878 -0.59132 -0.56780 -0.54877 -0.51908 -0.50570 -0.49492 -0.47399 -0.46762 -0.46488 -0.45771 -0.44819 -0.44727 -0.44385 -0.43006 -0.41915 -0.40979 -0.40547 -0.40437 -0.39453 -0.39381 -0.38909 -0.38563 -0.38232 -0.37905 -0.37575 -0.36662 -0.36017 -0.35637 -0.34715 -0.34121 -0.33806 -0.33240 -0.32925 -0.32408 -0.32190 -0.28963 -0.28270 -0.26948 -0.23985 -0.03951 -0.02457 -0.01241 -0.01105 0.00014 0.00851 0.01179 0.01361 0.01601 0.02197 0.02481 0.03631 0.03690 0.03860 0.04267 0.04587 0.05307 0.05849 0.06228 0.06386 0.06726 0.07040 0.07185 0.07729 0.08049 0.08572 0.08701 0.09173 0.09494 0.09744 0.09842 0.10203 0.10561 0.10632 0.11336 0.11636 0.12205 0.12300 0.12454 0.13036 0.13093 0.13277 0.13652 0.13939 0.14343 0.14886 0.15277 0.15646 0.15905 0.16118 0.16377 0.16627 0.17008 0.17198 0.17505 0.18325 0.18587 0.18896 0.19087 0.19330 0.19778 0.20032 0.20508 0.20604 0.20960 0.21070 0.21337 0.21624 0.22045 0.22252 0.22522 0.22736 0.22862 0.23057 0.23396 0.23981 0.24163 0.24725 0.25012 0.25049 0.25546 0.25730 0.25986 0.26339 0.26657 0.26725 0.27005 0.27132 0.27333 0.27686 0.27842 0.28290 0.28606 0.28878 0.29178 0.29726 0.30074 0.30479 0.31078 0.31578 0.31832 0.31868 0.32289 0.32816 0.32964 0.33613 0.33908 0.34326 0.34515 0.35484 0.35927 0.37002 0.37534 0.38117 0.38578 0.38702 0.39448 0.39652 0.40530 0.41273 0.42210 0.43325 0.43800 0.44056 0.44410 0.45190 0.45450 0.46785 0.46872 0.48466 0.48696 0.49114 0.50125 0.50750 0.50948 0.51574 0.52356 0.53083 0.53532 0.55132 0.55714 0.56196 0.56324 0.56866 0.57054 0.57682 0.58389 0.60022 0.60503 0.60917 0.61163 0.61807 0.63401 0.63519 0.64155 0.64339 0.65253 0.65700 0.65922 0.67125 0.67226 0.67567 0.67825 0.68755 0.69184 0.69709 0.69731 0.71067 0.71213 0.71331 0.71691 0.72634 0.73033 0.73367 0.74035 0.74400 0.74853 0.75417 0.76235 0.77065 0.77184 0.78707 0.78961 0.79548 0.79810 0.80775 0.81974 0.82437 0.83285 0.84025 0.84875 0.85274 0.85912 0.86183 0.86809 0.87057 0.87526 0.88479 0.89101 0.90103 0.90496 0.90965 0.91797 0.93381 0.93875 0.94399 0.95102 0.96353 0.96585 0.97374 0.98358 0.98590 0.99297 1.00429 1.00801 1.02144 1.02719 1.03704 1.04570 1.05614 1.06623 1.07831 1.08586 1.09244 1.10278 1.10926 1.13046 1.14760 1.15457 1.16393 1.17887 1.19304 1.19889 1.20616 1.21978 1.23139 1.23568 1.23936 1.25048 1.26380 1.26870 1.27587 1.28716 1.30312 1.30473 1.32204 1.33669 1.34073 1.34975 1.37556 1.38185 1.38517 1.39946 1.42909 1.44474 1.46699 1.47742 1.47785 1.48974 1.49503 1.50271 1.51357 1.51785 1.53411 1.54392 1.55103 1.55375 1.55858 1.56894 1.57021 1.57500 1.58706 1.59428 1.59894 1.60134 1.61226 1.61664 1.62691 1.63299 1.64234 1.65156 1.65849 1.66777 1.68041 1.68763 1.68955 1.69678 1.70771 1.71107 1.72005 1.72592 1.73525 1.74543 1.75529 1.76780 1.78065 1.80029 1.81128 1.82246 1.82663 1.83272 1.84941 1.86541 1.86908 1.87294 1.88509 1.89496 1.90103 1.91242 1.91998 1.92192 1.94687 1.96111 1.96307 1.96965 1.98013 1.99413 2.00242 2.02415 2.03045 2.05109 2.05330 2.05853 2.07055 2.07975 2.08969 2.10114 2.11154 2.12655 2.15000 2.16133 2.16435 2.16971 2.17863 2.20191 2.21734 2.23336 2.24514 2.25478 2.28402 2.29296 2.29978 2.30513 2.31394 2.32859 2.34062 2.35163 2.36434 2.36557 2.39147 2.39985 2.43590 2.44261 2.46505 2.48198 2.48904 2.50599 2.51771 2.53016 2.53783 2.54057 2.55192 2.55596 2.56593 2.57493 2.58354 2.58607 2.58841 2.59650 2.60134 2.61198 2.62358 2.63540 2.65195 2.65977 2.67331 2.67893 2.69101 2.69280 2.71852 2.72312 2.72898 2.74016 2.75449 2.76950 2.77724 2.78475 2.79309 2.80058 2.81702 2.82531 2.83612 2.84496 2.85063 2.85896 2.87346 2.89582 2.89626 2.91321 2.92256 2.93991 2.94456 2.94812 2.97378 2.97547 2.99261 3.02332 3.04061 3.04918 3.05467 3.06223 3.09835 3.10929 3.12249 3.14183 3.16670 3.17350 3.18049 3.19721 3.20775 3.24013 3.24976 3.26543 3.27212 3.34430 3.36079 3.37004 3.37719 3.39091 3.44973 3.48295 3.51716 3.56299 3.60282 3.64393 3.74876 3.79419 3.79945 3.80814 3.81892 3.82335 3.82849 3.84019 3.84726 3.85937 3.86272 3.92205 3.97380 4.03264 4.05381 4.05674 4.06097 4.07489 4.15340 4.17625 4.19347 4.22208 4.29068 4.29831 4.33950 4.66165 4.82839 4.84880 4.95986 5.11319 5.14272 5.27423 5.42175 5.75597 5.84338 9.78035 9.81559 23.53271 23.71806 23.80541 23.83621 23.88113 23.90682 23.94249 23.96976 23.97804 23.98825 24.00846 24.01882 24.06927 24.15320 24.33510 25.89370 25.94429 26.12185 26.26413 26.68850 26.79766 35.63207 35.88899 49.97048 50.02758 215.77328 215.81516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.189211 0.343626 -0.008481 -0.416384 0.123159 -0.343333 1.063879 -0.245740 -0.522272 -0.598273 -0.499335 -0.041553 -0.124202 -0.601000 -0.669219 -1.397508 0.646936 0.008592 -0.654773 -0.698308 0.877675 0.186686 0.348088 0.191169 0.188116 0.192879 0.166281 0.168739 0.172184 0.169846 0.158503 0.212353 0.254242 0.183525 0.189485 0.190925 0.198105 0.201693 0.194483 -0.00000 -5.30337058e-01 1.19872892e+00 2.39193973e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3480 3.0469 6.0797 6.9328 -146.7974 -147.8888 -144.9795 -4.1283 -18.3111 -17.0789 -0.2422 -1.3336 1.5758 -4.1283 -18.3111 -17.0789 -38.1640 60.3962 32.9502 -16.3769 12.2251 65.5540 33.6253 17.2097 23.2902 22.7587 -5095.7723 -2719.7725 -1769.3175 50.8650 -60.7891 -131.0023 -150.3524 -95.8311 -44.8897 -1282.8021 -1202.2599 -754.0875 -46.6099 -52.6786 -45.6277 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1763.1343883 2.908E-9 7.118E-6 5.7768277,-6.4994622,0.7226345,5.0444531,13.7037819,-10.2895926 C01 [X(C15H18Cl2N2O2)] -0.8433389 -1.899516 -1.7664096 -0.000001696 0.000001648 -0.000007362 0.000004827 0.000005384 0.000007332 0.000001349 -0.000015443 0.000006992 -0.000003898 -0.000003293 0.000001773 0.000024098 0.000017360 0.000022462 -0.000000397 -0.000005837 0.000003723 -0.000007871 -0.000012157 0.000004358 -0.000007749 -0.000007360 0.000006069 -0.000004783 0.000003154 0.000006091 0.000000626 0.000008411 -0.000005229 -0.000000553 0.000011945 0.000001000 -0.000010444 -0.000000055 -0.000017905 -0.000004397 0.000004005 -0.000008156 -0.000002073 -0.000005331 0.000013820 -0.000003799 -0.000006969 -0.000010776 -0.000001777 0.000005818 -0.000018658 -0.000003650 0.000005665 0.000013419 0.000004744 0.000000554 0.000002587 0.000008139 -0.000001286 -0.000015793 0.000002217 0.000001687 0.000004564 -0.000010963 -0.000005700 0.000013036 0.000004821 0.000005302 -0.000002651 -0.000008708 -0.000007686 -0.000001131 0.000001392 -0.000002611 -0.000003404 0.000006231 -0.000000165 0.000001617 0.000002250 0.000000858 -0.000003057 0.000003812 0.000005986 -0.000004235 0.000000216 0.000004849 0.000002258 -0.000001749 0.000007439 -0.000005342 0.000004205 0.000006332 0.000004601 0.000005723 -0.000000794 0.000001240 0.000004369 0.000004099 -0.000000935 0.000000411 -0.000005228 -0.000001223 -0.000001919 -0.000004622 -0.000010027 -0.000000994 -0.000004825 -0.000006521 0.000000688 -0.000005921 -0.000007918 -0.000001273 -0.000006111 0.000004902 -0.000001126 0.000005319 0.000004454 -0.000000299 -0.000004423 0.000004026 311.0786999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4742,-2.5374,-1.7585;3.826,2.3045,-1.0925;.2509,-2.0024,.8211;-2.1605,-.1446,2.7016;-1.9218,-.3967,.449;-1.9578,2.9302,1.2906;-2.7249,.7555,.0151;-2.46,1.0338,-1.5069;-4.2194,.5421,.322;-2.9944,-.0859,-2.4091;-.9794,1.3091,-1.8076;-1.6469,-.704,1.729;-.6299,-1.8329,1.9489;-2.2754,1.9571,.7562;-1.3347,-3.1645,2.1528;1.0964,-.9873,.465;1.7516,-1.1136,-.7694;1.3148,.1682,1.2178;2.5941,-.1201,-1.2487;2.153,1.1761,.7487;2.7799,1.0232,-.4798;-3.0302,1.9429,-1.7195;-1.4285,-.9081,-.2698;-4.3787,.4656,1.3971;-4.8026,1.3784,-.0685;-4.557,-.3813,-.1471;-4.071,-.2269,-2.3058;-2.7913,.1761,-3.4504;-2.4998,-1.042,-2.2122;-.881,1.65,-2.8408;-.5593,2.0811,-1.1587;-.369,.4094,-1.7017;-.0545,-1.5703,2.8392;-.599,-3.9386,2.3774;-1.89,-3.4447,1.2552;-2.029,-3.0855,2.9912;.8256,.3067,2.1719;3.0786,-.2342,-2.2088;2.3016,2.0708,1.3386; Gaussian 16 GINC-HAMILTON35 ALCAMI Optimization fenoxanil CONF10 water EM64L-G16RevC.01 111 C1[X(C15H18Cl2N2O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4742,-2.5374,-1.7585;3.826,2.3045,-1.0925;.251,-2.0024,.8211;-2.1605,-.1446,2.7016;-1.9218,-.3967,.449;-1.9578,2.9302,1.2906;-2.7249,.7555,.0151;-2.46,1.0338,-1.5069;-4.2194,.5421,.322;-2.9944,-.0859,-2.4091;-.9794,1.3091,-1.8076;-1.6469,-.704,1.729;-.6299,-1.8329,1.9489;-2.2754,1.9571,.7562;-1.3347,-3.1645,2.1528;1.0964,-.9873,.465;1.7516,-1.1136,-.7694;1.3148,.1682,1.2178;2.5941,-.1201,-1.2487;2.153,1.1761,.7487;2.7799,1.0232,-.4798;-3.0302,1.9429,-1.7195;-1.4285,-.9081,-.2698;-4.3787,.4656,1.3971;-4.8026,1.3784,-.0685;-4.557,-.3813,-.1471;-4.071,-.2269,-2.3058;-2.7913,.1761,-3.4504;-2.4998,-1.042,-2.2122;-.881,1.65,-2.8408;-.5593,2.0811,-1.1587;-.369,.4094,-1.7017;-.0545,-1.5703,2.8392;-.599,-3.9386,2.3774;-1.89,-3.4447,1.2552;-2.029,-3.0855,2.9912;.8256,.3067,2.1719;3.0786,-.2342,-2.2088;2.3016,2.0708,1.3386; Optimization fenoxanil CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 15 15 15 16 16 17 18 18 19 19 20 20 17 21 13 16 12 7 12 23 14 8 9 14 10 11 22 24 25 26 27 28 29 30 31 32 13 15 33 34 35 36 17 18 19 20 37 21 38 21 39 1.7557 1.7639 1.441 1.3683 1.234 1.47 1.3447 1.0107 1.1547 1.5697 1.5405 1.4816 1.5341 1.5357 1.0939 1.0895 1.0917 1.0894 1.0907 1.0928 1.0942 1.0924 1.0925 1.0923 1.5353 1.5204 1.0921 1.0913 1.0921 1.0914 1.4032 1.3962 1.388 1.3923 1.081 1.3903 1.0815 1.3877 1.082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 7 7 12 5 5 5 8 8 9 7 7 7 10 10 11 7 7 7 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 4 4 5 3 3 3 12 12 15 13 13 13 34 34 35 3 3 17 1 1 16 16 16 20 17 17 21 18 18 21 2 2 19 3 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 12 23 23 8 9 14 9 14 14 10 11 22 11 22 22 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 5 13 13 12 15 33 15 33 33 34 35 36 35 36 36 17 18 18 16 19 19 20 37 37 21 38 38 21 39 39 19 20 20 119.6123 124.8707 116.9546 117.4894 109.4487 111.2607 108.8033 112.4246 106.8583 107.8768 112.4578 112.6036 104.3468 110.579 108.101 108.3949 110.3784 109.9289 109.4032 109.1889 108.6666 109.2489 112.4873 108.7019 111.9947 107.7363 108.4285 107.2764 109.148 112.3995 111.8471 107.8533 107.36 108.0336 124.1645 119.7437 116.091 112.2888 106.5766 110.1307 110.8675 106.798 110.2156 109.6542 110.4987 109.5391 109.2689 108.793 109.0584 116.7852 124.7698 118.4132 119.662 118.805 121.5132 120.7648 120.7383 118.4912 118.609 120.1984 121.1847 119.3769 119.836 120.7848 118.9834 119.6961 121.3188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 6 6 14 14 7 7 2 2 -1 -2 180.8439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.1878 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 16 16 16 13 13 12 12 12 23 23 23 7 7 23 23 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 7 7 7 11 11 11 22 22 22 7 7 7 10 10 10 22 22 22 4 4 4 5 5 5 3 3 3 12 12 12 33 33 33 3 3 18 18 3 3 17 17 1 1 16 16 16 16 37 37 17 17 38 38 18 18 39 39 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 13 16 16 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 15 33 17 18 8 9 14 8 9 14 4 13 4 13 10 11 22 10 11 22 10 11 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 3 15 33 3 15 33 34 35 36 34 35 36 34 35 36 1 19 1 19 20 37 20 37 21 38 21 38 21 39 21 39 2 20 2 20 2 19 2 19 63.3384 -175.0822 -55.5371 -168.9832 8.9227 162.6736 -72.4723 46.2421 -7.5699 117.2842 -124.0014 8.648 -171.6937 178.8441 -1.4976 67.3597 -58.3785 -175.7211 -56.8161 177.4458 60.1032 -174.9833 59.2786 -58.0641 63.2875 -176.2054 -56.239 -173.5459 -53.0388 66.9275 -55.9812 64.5259 -175.5078 59.9599 179.1833 -62.4651 -173.2104 -53.987 64.3645 -54.6979 64.5255 -177.1229 -171.0423 -51.4299 70.3051 62.2089 -178.1786 -56.4436 -56.1246 63.4879 -174.7771 -156.4505 84.4559 -35.6351 23.8751 -95.2185 144.6905 61.5162 -58.9898 -179.161 -176.0058 63.4882 -56.6829 -57.9738 -178.4798 61.3491 -0.6631 177.6988 -178.7074 -0.3456 -177.2906 1.8277 0.584 179.7024 178.1344 -0.8597 -0.2412 -179.2353 -0.233 179.2163 -179.3708 0.0785 -178.9287 0.6097 0.055 179.5935 179.157 -0.3782 -0.2869 -179.8221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00161 0.00244 0.00249 0.00279 0.00305 0.00388 0.00641 0.00859 0.01317 0.01627 0.01745 0.01794 0.02161 0.02390 0.02447 0.02686 0.02770 0.02914 0.03282 0.03533 0.03792 0.04236 0.04338 0.04381 0.04435 0.04455 0.04462 0.04499 0.04574 0.04700 0.04752 0.04997 0.05277 0.05424 0.06269 0.06813 0.07104 0.07217 0.08088 0.09322 0.11385 0.11779 0.11884 0.12223 0.12258 0.12270 0.12392 0.12766 0.13447 0.13674 0.14068 0.14352 0.14619 0.14941 0.15125 0.15327 0.15448 0.15471 0.17852 0.17947 0.18527 0.19181 0.19255 0.20198 0.20315 0.20714 0.21228 0.21559 0.22064 0.22945 0.24703 0.25417 0.25710 0.26022 0.27069 0.28128 0.28699 0.29093 0.29754 0.30815 0.31893 0.33137 0.33305 0.33392 0.33464 0.33542 0.33664 0.33790 0.33942 0.34003 0.34192 0.34301 0.34446 0.34611 0.34785 0.34978 0.35791 0.36207 0.36370 0.36470 0.39831 0.42788 0.45061 0.46069 0.46978 0.47213 0.49456 0.52164 0.69187 0.74222 1.20279 Angle between quadratic step and forces= 75.07 degrees. 1 2 0.00094421 0.00000063 0.00000023 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.31776 3.33335 2.72317 2.58570 2.33186 2.77792 2.54118 1.90994 2.18204 2.96633 2.91119 2.79977 2.89901 2.90197 2.06722 2.05888 2.06306 2.05861 2.06121 2.06509 2.06778 2.06442 2.06452 2.06424 2.90125 2.87305 2.06373 2.06226 2.06369 2.06249 2.65170 2.63851 2.62297 2.63114 2.04282 2.62721 2.04370 2.62230 2.04463 2.08763 2.17941 2.04124 2.05058 1.91024 1.94187 1.89898 1.96218 1.86503 1.88281 1.96276 1.96530 1.82120 1.92997 1.88672 1.89185 1.92647 1.91862 1.90945 1.90571 1.89659 1.90675 1.96327 1.89721 1.95468 1.88035 1.89243 1.87233 1.90499 1.96174 1.95210 1.88240 1.87378 1.88554 2.16708 2.08992 2.02617 1.95981 1.86011 1.92214 1.93500 1.86398 1.92363 1.91383 1.92857 1.91182 1.90710 1.89880 1.90343 2.03829 2.17764 2.06670 2.08850 2.07354 2.12081 2.10774 2.10728 2.06806 2.07012 2.09786 2.11507 2.08352 2.09153 2.10809 2.07665 2.08909 2.11741 3.15632 3.19723 1.10546 -3.05576 -0.96930 -2.94931 0.15573 2.83919 -1.26488 0.80708 -0.13212 2.04700 -2.16423 0.15094 -2.99662 3.12142 -0.02614 1.17565 -1.01890 -3.06691 -0.99163 3.09701 1.04900 -3.05403 1.03461 -1.01341 1.10458 -3.07536 -0.98156 -3.02895 -0.92570 1.16811 -0.97706 1.12619 -3.06319 1.04650 3.12734 -1.09022 -3.02309 -0.94225 1.12337 -0.95466 1.12618 -3.09138 -2.98525 -0.89762 1.22706 1.08575 -3.10980 -0.98513 -0.97956 1.10807 -3.05044 -2.73058 1.47403 -0.62195 0.41670 -1.66188 2.52533 1.07366 -1.02957 -3.12695 -3.07188 1.10808 -0.98930 -1.01183 -3.11506 1.07074 -0.01157 3.10143 -3.11903 -0.00603 -3.09431 0.03190 0.01019 3.13640 3.10903 -0.01501 -0.00421 -3.12825 -0.00407 3.12791 -3.13061 0.00137 -3.12290 0.01064 0.00096 3.13450 3.12688 -0.00660 -0.00501 -3.13849 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00003 0.00003 -0.00005 -0.00010 0.00000 -0.00000 0.00004 -0.00000 -0.00002 -0.00000 0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00008 0.00012 0.00011 0.00005 0.00003 -0.00007 0.00002 -0.00003 0.00000 0.00006 0.00002 0.00002 -0.00001 -0.00005 -0.00006 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00005 -0.00002 -0.00000 -0.00003 0.00001 0.00006 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00003 -0.00005 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00004 0.00005 -0.00005 0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00000 -0.00003 0.00004 -0.00003 0.00012 -0.00028 -0.00034 -0.00035 0.00084 0.00103 0.00007 0.00015 0.00012 -0.00213 -0.00206 -0.00209 -0.00105 -0.00098 0.00117 0.00124 0.00043 0.00037 0.00042 0.00035 0.00029 0.00033 0.00035 0.00030 0.00034 -0.00014 -0.00013 -0.00014 -0.00004 -0.00003 -0.00004 -0.00006 -0.00006 -0.00006 0.00028 0.00026 0.00025 0.00035 0.00033 0.00032 0.00025 0.00023 0.00022 0.00048 0.00049 0.00049 0.00038 0.00040 0.00040 0.00048 0.00050 0.00049 -0.00012 -0.00005 -0.00006 -0.00019 -0.00012 -0.00013 -0.00020 -0.00018 -0.00021 -0.00022 -0.00020 -0.00022 -0.00020 -0.00018 -0.00021 0.00023 0.00021 0.00005 0.00003 -0.00020 -0.00017 -0.00000 0.00003 -0.00004 -0.00001 -0.00002 0.00001 -0.00003 -0.00000 -0.00006 -0.00003 -0.00007 -0.00002 -0.00009 -0.00005 0.00009 0.00004 0.00006 0.00001 0.00001 0.00004 0.00001 0.00003 0.00003 -0.00005 -0.00010 0.00000 -0.00000 0.00004 -0.00000 -0.00002 -0.00000 0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00008 0.00012 0.00011 0.00005 0.00003 -0.00007 0.00002 -0.00003 0.00000 0.00006 0.00002 0.00002 -0.00001 -0.00005 -0.00006 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00005 -0.00002 -0.00000 -0.00003 0.00001 0.00006 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00003 -0.00005 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00004 0.00005 -0.00005 0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00000 -0.00003 0.00004 -0.00003 0.00012 -0.00028 -0.00034 -0.00035 0.00084 0.00103 0.00007 0.00015 0.00012 -0.00213 -0.00206 -0.00209 -0.00105 -0.00098 0.00117 0.00124 0.00043 0.00037 0.00042 0.00035 0.00029 0.00033 0.00035 0.00030 0.00034 -0.00014 -0.00013 -0.00014 -0.00004 -0.00003 -0.00004 -0.00006 -0.00006 -0.00006 0.00028 0.00026 0.00025 0.00035 0.00033 0.00032 0.00025 0.00023 0.00022 0.00048 0.00049 0.00049 0.00038 0.00040 0.00040 0.00048 0.00050 0.00049 -0.00012 -0.00005 -0.00006 -0.00019 -0.00012 -0.00013 -0.00020 -0.00018 -0.00021 -0.00022 -0.00020 -0.00022 -0.00020 -0.00018 -0.00021 0.00023 0.00021 0.00005 0.00003 -0.00020 -0.00017 -0.00000 0.00003 -0.00004 -0.00001 -0.00002 0.00001 -0.00003 -0.00000 -0.00006 -0.00003 -0.00007 -0.00002 -0.00009 -0.00005 0.00009 0.00004 0.00006 0.00001 3.31777 3.33339 2.72318 2.58573 2.33188 2.77787 2.54109 1.90995 2.18204 2.96637 2.91119 2.79975 2.89901 2.90199 2.06722 2.05888 2.06305 2.05861 2.06121 2.06508 2.06778 2.06442 2.06452 2.06423 2.90124 2.87306 2.06374 2.06226 2.06369 2.06248 2.65167 2.63851 2.62299 2.63113 2.04283 2.62721 2.04369 2.62230 2.04462 2.08762 2.17948 2.04136 2.05069 1.91029 1.94189 1.89890 1.96220 1.86500 1.88281 1.96282 1.96533 1.82122 1.92996 1.88667 1.89179 1.92644 1.91859 1.90943 1.90574 1.89661 1.90677 1.96328 1.89721 1.95472 1.88034 1.89243 1.87229 1.90500 1.96181 1.95209 1.88237 1.87378 1.88551 2.16710 2.08994 2.02613 1.95984 1.86006 1.92216 1.93497 1.86400 1.92363 1.91381 1.92859 1.91182 1.90708 1.89880 1.90344 2.03831 2.17761 2.06671 2.08850 2.07352 2.12083 2.10773 2.10724 2.06811 2.07007 2.09788 2.11510 2.08351 2.09155 2.10809 2.07665 2.08906 2.11745 3.15629 3.19735 1.10518 -3.05610 -0.96965 -2.94848 0.15676 2.83926 -1.26473 0.80719 -0.13425 2.04494 -2.16632 0.14989 -2.99760 3.12258 -0.02490 1.17608 -1.01852 -3.06650 -0.99128 3.09730 1.04933 -3.05368 1.03490 -1.01307 1.10444 -3.07549 -0.98169 -3.02899 -0.92574 1.16806 -0.97712 1.12613 -3.06325 1.04678 3.12760 -1.08997 -3.02274 -0.94192 1.12370 -0.95441 1.12642 -3.09115 -2.98478 -0.89713 1.22755 1.08613 -3.10940 -0.98473 -0.97908 1.10857 -3.04994 -2.73070 1.47398 -0.62201 0.41651 -1.66200 2.52520 1.07346 -1.02975 -3.12716 -3.07210 1.10788 -0.98953 -1.01204 -3.11524 1.07054 -0.01134 3.10164 -3.11898 -0.00600 -3.09451 0.03173 0.01019 3.13643 3.10900 -0.01502 -0.00422 -3.12824 -0.00410 3.12791 -3.13067 0.00134 -3.12296 0.01062 0.00087 3.13445 3.12697 -0.00656 -0.00494 -3.13847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.003860 0.000944 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.035555e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 607 A 586 A 586 934 607 86 86 2045.4599649782 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0527474770 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.423907 0.000000 2.904704 5.915498 0.000000 6.231320 7.498813 3.578089 0.000000 4.581327 6.535320 2.727196 2.279184 0.000000 7.139348 6.286738 5.424910 3.389165 3.431900 0.000000 5.623317 6.822064 4.136630 2.888933 1.470013 2.635222 0.000000 5.319309 6.426499 4.689107 4.380571 2.482252 3.416712 1.569716 0.000000 6.799236 8.356755 5.167972 3.220671 2.485265 3.428629 1.540536 2.584993 0.000000 5.138202 7.346085 4.963798 5.178550 3.068468 4.884539 2.580162 1.534091 3.058455 0.000000 4.562683 4.959265 4.403410 4.882693 2.981604 3.630946 2.583650 1.535654 3.952323 2.523453 0.000000 5.026466 6.853051 2.472224 1.233966 1.344736 3.673676 2.495918 3.761880 3.185920 4.395571 4.123707 0.000000 4.320771 6.798848 1.441041 2.399902 2.445680 4.988363 3.850794 4.848702 4.601294 5.256867 4.909742 1.535277 0.000000 6.370582 6.384823 4.697307 2.866160 2.399999 1.154687 1.481576 2.451119 2.443276 3.835344 2.944927 2.902174 4.300516 0.000000 4.856149 8.189991 2.374485 3.178503 3.302785 6.186853 4.676464 5.682069 5.041090 5.748315 5.985326 2.516236 1.520353 5.391338 0.000000 2.736759 4.551098 1.368292 4.039807 3.075509 5.035510 4.224024 4.541077 5.533318 5.080108 3.840196 3.033737 2.428464 4.485930 3.674181 0.000000 1.755684 4.011412 2.360455 5.318961 3.936011 5.861354 4.914066 4.784632 6.291691 5.125291 3.795471 4.237833 3.684887 5.289014 4.719209 1.403220 0.000000 4.025473 4.025920 2.449633 3.791720 3.374280 4.282964 4.255657 4.735214 5.618667 5.638070 3.964615 3.129428 2.884582 4.037689 4.359012 1.396239 2.404791 0.000000 2.712448 2.724126 3.649329 6.181536 4.832361 6.039170 5.536718 5.190531 7.023458 5.707731 3.889045 5.214683 4.853113 5.660946 6.022808 2.435511 1.388016 2.793465 0.000000 4.531753 2.731722 3.704872 4.915767 4.378089 4.502146 4.950654 5.136858 6.418049 6.169231 4.045265 4.351403 4.270772 4.496783 5.742542 2.424234 2.776416 1.392342 2.421577 0.000000 4.002234 1.763935 4.152443 5.991107 4.998526 5.405282 5.533514 5.339626 7.061512 6.188266 3.997170 5.240089 5.067888 5.287401 6.434151 2.787280 2.389018 2.399962 1.390258 1.387663 0.000000 6.353276 6.894288 5.725904 4.965828 3.377052 3.344404 2.124070 1.093926 2.746623 2.143108 2.148288 4.561903 5.785750 2.588205 6.629841 5.512422 5.754140 5.536793 6.009139 5.791817 6.011657 0.000000 3.646454 6.213444 2.282177 3.154036 1.010699 4.176959 2.128233 2.522937 3.200412 2.775656 2.735306 2.021021 2.532969 3.158977 3.312067 2.630858 3.225606 3.301036 4.214235 4.267066 4.635128 3.576966 0.000000 7.296106 8.769137 5.277960 2.644689 2.771115 3.456362 2.174677 3.526705 1.089514 4.087508 4.747301 2.990159 4.431833 2.656929 4.797385 5.740828 6.690931 5.704100 7.480861 6.602194 7.421617 3.703237 3.656456 0.000000 7.588641 8.738349 6.144858 4.119847 3.423098 3.513961 2.170631 2.770438 1.091726 3.300307 4.200677 4.186334 5.638547 2.720584 6.131731 6.378022 7.046857 6.367203 7.638617 7.006339 7.601956 2.487101 4.080779 1.777868 0.000000 6.604604 8.853324 5.165430 3.730115 2.701779 4.448380 2.162180 2.872074 1.089367 2.765041 4.291060 3.477405 4.682112 3.389584 4.839330 5.718640 6.381326 6.053290 7.240089 6.946321 7.477514 3.194515 3.174909 1.770172 1.778409 0.000000 6.032189 8.381109 5.622203 5.360028 3.498070 5.231293 2.857188 2.196173 2.742032 1.090748 3.487893 4.731056 5.702848 4.167695 5.999642 5.912515 6.086800 6.448146 6.749226 7.073633 7.199461 2.476911 3.404692 3.779609 2.849099 2.218044 0.000000 5.331099 7.340226 5.678692 6.192517 4.036005 5.545828 3.514202 2.150053 4.050235 1.092797 2.695449 5.376800 6.153087 4.597113 6.684135 5.639040 5.430399 6.217128 5.825624 6.563426 6.370313 2.484864 3.626122 5.108989 4.114300 3.786780 1.763567 0.000000 4.270272 7.243547 4.206016 5.006567 2.798658 5.323658 2.870990 2.192744 3.448014 1.094222 2.828919 4.046572 4.630044 4.225682 4.991636 4.483728 4.490139 5.270780 5.265555 5.944372 5.928074 3.071386 2.222310 4.339394 3.969399 2.988821 1.772469 1.761182 0.000000 4.924660 5.063646 5.294434 5.964529 4.011854 4.457202 3.515132 2.156899 4.730303 2.768777 1.092442 5.197142 5.927472 3.870044 6.951365 4.668366 4.342627 4.846603 4.212344 4.723751 4.401049 2.441784 3.667834 5.621113 4.810226 4.989459 3.739697 2.488643 3.203487 0.000000 5.081899 4.391528 4.609938 4.734900 3.252784 2.945426 2.797241 2.197816 4.237558 3.491246 1.092497 4.156667 4.998178 2.574329 6.251714 3.846160 3.962088 3.580432 3.846728 3.437132 3.568015 2.537454 3.237345 4.871323 4.437047 4.802861 4.355978 3.723255 3.824787 1.766008 0.000000 3.476256 4.643381 3.544817 4.785893 2.772395 4.222798 2.935493 2.190875 4.351802 2.763712 1.092348 3.826430 4.292171 3.474312 5.344380 2.965261 2.772300 3.378890 3.043931 3.598974 3.433023 3.071426 2.215426 5.067860 4.823104 4.536567 3.804527 2.996671 2.628192 1.760332 1.767953 0.000000 4.940761 6.747652 2.086259 2.546949 3.252247 5.125931 4.529460 5.608570 5.305175 6.195992 5.544239 2.125749 1.092080 4.659817 2.156755 2.702055 4.061074 2.743344 5.082177 4.097059 5.077004 6.479071 3.462990 4.992350 6.300280 5.532082 6.663883 7.078056 5.636972 6.581430 5.437878 4.963588 0.000000 4.834001 8.402251 2.625477 4.115562 4.244230 7.085752 5.668766 6.578462 6.116295 6.594794 6.722869 3.461424 2.149070 6.340199 1.091301 3.904107 4.838201 4.676843 6.158345 6.032114 6.648346 7.568812 4.108555 5.885954 7.205743 5.890112 6.911109 7.463278 5.750513 7.651228 6.981578 5.966292 2.473580 0.000000 4.606966 8.440294 2.617698 3.613235 3.152930 6.375318 4.458319 5.292554 4.710785 5.091929 5.727836 2.791965 2.160300 5.438452 1.092057 3.947446 4.774347 4.829607 6.117980 6.160710 6.691866 6.258945 2.995557 4.637234 5.787637 4.296917 5.271719 6.005432 4.262394 6.614451 6.175107 5.090222 3.064552 1.780475 0.000000 5.927331 8.944833 3.328721 2.957991 3.701867 6.251821 4.908665 6.114534 5.008211 6.252414 6.591073 2.722290 2.147699 5.521190 1.091423 4.533475 5.685364 4.991180 6.938516 6.378003 7.214923 6.962571 3.966917 4.546714 6.081168 4.853111 6.356048 7.260426 5.610147 7.599666 6.787868 6.082162 2.493476 1.774697 1.778251 0.000000 4.894653 4.863094 2.736215 3.066196 3.318370 3.925156 4.178446 4.985685 5.378628 5.977586 4.483179 2.707578 2.597385 3.787409 4.088641 2.158934 3.394968 1.081016 3.874226 2.131476 3.371063 5.717239 3.538144 5.264127 6.151785 5.901125 6.656646 6.686496 5.665501 5.462924 4.019848 4.054862 2.177870 4.482700 4.721031 4.508553 0.000000 2.842843 2.872207 4.505887 7.181114 5.665194 6.901025 6.293323 5.725081 7.763289 6.078086 4.360064 6.169031 5.796210 6.500662 6.862093 3.412557 2.146230 3.874897 1.081482 3.404717 2.158584 6.503571 4.952522 8.312900 8.324312 7.910387 7.150287 6.013845 5.636635 4.430317 4.438224 3.543676 6.089628 6.948451 6.855249 7.826743 4.955658 0.000000 5.613603 2.879093 4.589560 5.164873 4.971616 4.345455 5.361616 5.643081 6.774433 6.836925 4.609089 4.841672 4.919867 4.615285 6.426041 3.401078 3.858362 2.146688 3.402921 1.081970 2.152477 6.147828 5.037232 6.870688 7.275171 7.433652 7.692247 7.243076 6.734336 5.270031 3.797560 4.374444 4.589135 6.753165 6.927987 6.933368 2.446340 4.301276 0.000000 C15H18Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7619,2.199,1.9717;4.333,-1.818,-.6113;-.045,2.1482,-.302;-2.668,.4524,-2.0476;-1.8629,.1483,.0629;-1.7817,-2.7995,-1.6926;-2.3984,-1.1987,.3077;-1.7092,-1.8123,1.5775;-3.9343,-1.1763,.4256;-2.0947,-1.076,2.867;-.1821,-1.8942,1.4387;-1.9731,.8204,-1.0966;-1.1731,2.1268,-1.1984;-2.0429,-2.0693,-.8371;-2.0393,3.322,-.834;.9643,1.2385,-.4637;1.9091,1.1518,.5702;1.0905,.3745,-1.5532;2.9461,.2302,.5299;2.1223,-.5589,-1.6061;3.0357,-.6238,-.5635;-2.1057,-2.8302,1.6359;-1.2504,.5331,.7688;-4.3822,-.852,-.5131;-4.303,-2.1735,.6736;-4.2269,-.4797,1.2105;-3.1684,-1.1025,3.0575;-1.595,-1.5601,3.7097;-1.7714,-.0307,2.8543;.2234,-2.4693,2.2744;.126,-2.3859,.513;.2823,-.9059,1.4674;-.8328,2.2088,-2.2329;-1.4736,4.2437,-.981;-2.3601,3.2584,.2079;-2.9205,3.3439,-1.4776;.381,.4056,-2.3682;3.6554,.1734,1.3444;2.1985,-1.2297,-2.4516; 0.3213813 0.2001111 0.1741328 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 586 RedAO= T EigKep= 1.37D-06 NBF= 586 NBsUse= 585 1.00D-06 EigRej= 7.66D-07 NBFU= 585 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1763.13438834970 -1763.13438834957 0.000000000132 -1763.13438835 2 1.757289544742e+03 -8.238548717478e+03 2.672704310700e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414829134 LenY= 1414460078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.29D-14 1.00D-09 XBig12= 1.94D+02 6.30D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.29D-14 1.00D-09 XBig12= 2.46D+01 1.19D+00. 117 vectors produced by pass 2 Test12= 4.29D-14 1.00D-09 XBig12= 4.22D-01 5.49D-02. 117 vectors produced by pass 3 Test12= 4.29D-14 1.00D-09 XBig12= 1.71D-03 2.82D-03. 117 vectors produced by pass 4 Test12= 4.29D-14 1.00D-09 XBig12= 4.91D-06 1.52D-04. 101 vectors produced by pass 5 Test12= 4.29D-14 1.00D-09 XBig12= 9.39D-09 6.52D-06. 45 vectors produced by pass 6 Test12= 4.29D-14 1.00D-09 XBig12= 1.23D-11 3.06D-07. 3 vectors produced by pass 7 Test12= 4.29D-14 1.00D-09 XBig12= 1.51D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 734 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.448 -44.975 302.475 19.185 31.793 316.799 308.606 -48.508 316.027 21.409 44.515 340.761 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86846.700S 2024-09-19T21:31:44.000 -101.56509 -101.56177 -19.17648 -19.11490 -14.35951 -14.32494 -10.29551 -10.27011 -10.26150 -10.25121 -10.25026 -10.24568 -10.22568 -10.20205 -10.19616 -10.19435 -10.19298 -10.16908 -10.16857 -10.15808 -10.15602 -9.47971 -9.47636 -7.24435 -7.24088 -7.23462 -7.23406 -7.23122 -7.23093 -1.09412 -1.06182 -0.96024 -0.92303 -0.91423 -0.88098 -0.83831 -0.83064 -0.79567 -0.76329 -0.76120 -0.73163 -0.69400 -0.67638 -0.66221 -0.63597 -0.61811 -0.60878 -0.59132 -0.56780 -0.54877 -0.51908 -0.50570 -0.49492 -0.47399 -0.46762 -0.46488 -0.45771 -0.44819 -0.44727 -0.44385 -0.43006 -0.41915 -0.40979 -0.40547 -0.40437 -0.39453 -0.39381 -0.38909 -0.38563 -0.38232 -0.37905 -0.37575 -0.36662 -0.36017 -0.35637 -0.34715 -0.34121 -0.33806 -0.33240 -0.32925 -0.32408 -0.32190 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1.32204 1.33669 1.34073 1.34975 1.37556 1.38185 1.38517 1.39946 1.42909 1.44474 1.46699 1.47742 1.47785 1.48974 1.49503 1.50271 1.51357 1.51785 1.53411 1.54392 1.55103 1.55375 1.55858 1.56894 1.57021 1.57500 1.58706 1.59428 1.59894 1.60134 1.61226 1.61664 1.62691 1.63299 1.64234 1.65156 1.65849 1.66777 1.68041 1.68763 1.68955 1.69678 1.70771 1.71107 1.72005 1.72592 1.73525 1.74543 1.75529 1.76780 1.78065 1.80029 1.81128 1.82246 1.82663 1.83272 1.84941 1.86541 1.86908 1.87294 1.88509 1.89496 1.90103 1.91242 1.91998 1.92192 1.94687 1.96111 1.96307 1.96965 1.98013 1.99413 2.00242 2.02415 2.03045 2.05109 2.05330 2.05853 2.07055 2.07975 2.08969 2.10114 2.11154 2.12655 2.15000 2.16133 2.16435 2.16971 2.17863 2.20191 2.21734 2.23336 2.24514 2.25478 2.28402 2.29296 2.29978 2.30513 2.31394 2.32859 2.34062 2.35163 2.36434 2.36557 2.39147 2.39985 2.43590 2.44261 2.46505 2.48198 2.48904 2.50599 2.51771 2.53016 2.53783 2.54057 2.55192 2.55596 2.56593 2.57493 2.58354 2.58607 2.58841 2.59650 2.60134 2.61198 2.62358 2.63540 2.65195 2.65977 2.67331 2.67893 2.69101 2.69280 2.71852 2.72312 2.72898 2.74016 2.75449 2.76950 2.77724 2.78475 2.79309 2.80058 2.81702 2.82531 2.83612 2.84496 2.85063 2.85896 2.87346 2.89582 2.89626 2.91321 2.92256 2.93991 2.94456 2.94812 2.97378 2.97547 2.99261 3.02332 3.04061 3.04918 3.05467 3.06223 3.09835 3.10929 3.12249 3.14183 3.16670 3.17350 3.18049 3.19721 3.20775 3.24013 3.24976 3.26543 3.27212 3.34430 3.36079 3.37004 3.37719 3.39091 3.44973 3.48295 3.51716 3.56299 3.60282 3.64393 3.74876 3.79419 3.79945 3.80814 3.81892 3.82335 3.82849 3.84019 3.84726 3.85937 3.86272 3.92205 3.97380 4.03264 4.05381 4.05674 4.06097 4.07489 4.15340 4.17625 4.19347 4.22208 4.29068 4.29831 4.33950 4.66165 4.82839 4.84880 4.95986 5.11319 5.14272 5.27423 5.42175 5.75597 5.84338 9.78035 9.81559 23.53271 23.71806 23.80541 23.83621 23.88113 23.90682 23.94249 23.96976 23.97804 23.98825 24.00846 24.01882 24.06927 24.15320 24.33510 25.89370 25.94429 26.12185 26.26413 26.68850 26.79766 35.63207 35.88899 49.97048 50.02758 215.77328 215.81516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.189211 0.343626 -0.008481 -0.416384 0.123159 -0.343333 1.063879 -0.245740 -0.522272 -0.598273 -0.499335 -0.041553 -0.124202 -0.601000 -0.669219 -1.397508 0.646936 0.008592 -0.654773 -0.698308 0.877675 0.186686 0.348088 0.191169 0.188116 0.192879 0.166281 0.168739 0.172184 0.169846 0.158503 0.212353 0.254242 0.183525 0.189485 0.190925 0.198105 0.201693 0.194483 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O N N C C C C C C C C C C C C C C C 0.189211 0.343626 -0.008481 -0.416384 0.471248 -0.343333 1.063879 -0.059054 0.049892 -0.091069 0.041368 -0.041553 0.130040 -0.601000 -0.105284 -1.397508 0.646936 0.206697 -0.453081 -0.503826 0.877675 0.00000 -5.30337107e-01 1.19872894e+00 2.39193972e+00 3.04448311e+02 -4.49751395e+01 3.02475080e+02 1.91854291e+01 3.17927052e+01 3.16799124e+02 -13.8840 -8.9296 -0.0016 -0.0012 0.0007 5.3314 18.7326 30.2922 34.7017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1952 30.2172 34.4928 62.4119 78.0633 98.9128 109.4068 113.9905 126.7710 156.7142 174.2741 175.9630 190.8116 211.8291 221.4801 228.8390 244.8372 249.3690 260.4000 269.3006 281.6309 315.9454 323.8286 354.5354 380.3930 398.3435 415.4609 434.5674 444.5150 453.1039 485.5846 500.0498 538.1780 565.6033 572.2031 594.6906 603.6895 627.8244 660.2341 716.1085 735.2361 750.3969 772.1626 826.1136 829.8507 841.3900 885.5755 907.4692 938.7544 947.1861 960.7269 965.3831 973.9420 976.5369 1042.6522 1065.3701 1074.0882 1100.9523 1104.4920 1116.5732 1142.3949 1147.9903 1182.0699 1185.0898 1203.9037 1207.9238 1243.8324 1293.0244 1303.3109 1314.1642 1337.1667 1344.2030 1366.7298 1368.9782 1404.1034 1404.2943 1409.5028 1416.1388 1422.8030 1468.4390 1469.8907 1473.5206 1478.4655 1480.2761 1489.4967 1495.9563 1498.2137 1500.6845 1555.2296 1603.6991 1617.5162 1659.4597 2301.9547 3032.1516 3039.9956 3045.8245 3050.2543 3055.6908 3079.6949 3091.8817 3102.5291 3109.8013 3114.0171 3123.2186 3127.4571 3133.3683 3144.6902 3205.7722 3215.2084 3218.0426 3596.9715 5.6557 7.9419 7.2515 6.6044 2.6245 4.0109 4.4508 6.4876 5.8730 5.4670 4.7543 5.3880 6.6340 1.3023 2.9339 1.5339 1.6624 1.7871 1.2308 2.6208 4.3448 2.2430 5.1388 7.1071 2.8368 9.2329 3.0032 5.4159 5.4157 3.4644 5.0044 3.3272 1.6413 3.9110 2.6441 3.2090 5.5515 5.2522 7.5210 4.0236 6.1240 4.2246 3.3444 1.6308 3.3163 3.3276 1.4216 2.9201 2.0606 1.2600 1.9923 1.3304 1.9740 1.8541 2.2808 4.4171 2.7819 1.8482 2.0617 2.5648 2.5154 2.3131 1.3096 2.3095 2.1676 2.7047 3.9162 1.4228 2.7484 4.5407 1.4004 1.3776 1.3088 1.2225 1.2199 1.2532 1.2166 3.2408 1.2127 1.0511 1.0458 1.0430 1.0515 1.0501 1.0604 1.0914 1.8171 1.1710 1.9441 7.1254 6.5903 7.3517 12.6942 1.0385 1.0360 1.0344 1.0822 1.0373 1.0861 1.1006 1.1020 1.1010 1.1014 1.1041 1.1031 1.1030 1.1039 1.0896 1.0934 1.0956 1.0782 0.0011 0.0043 0.0051 0.0152 0.0094 0.0231 0.0314 0.0497 0.0556 0.0791 0.0851 0.0983 0.1423 0.0344 0.0848 0.0473 0.0587 0.0655 0.0492 0.1120 0.2030 0.1319 0.3175 0.5263 0.2418 0.8632 0.3054 0.6026 0.6305 0.4191 0.6952 0.4902 0.2801 0.7372 0.5101 0.6687 1.1920 1.2197 1.9316 1.2157 1.9505 1.4016 1.1749 0.6557 1.3456 1.3879 0.6569 1.4168 1.0699 0.6660 1.0834 0.7305 1.1033 1.0417 1.4609 2.9538 1.8909 1.3199 1.4819 1.8840 1.9342 1.7960 1.0782 1.9111 1.8511 2.3251 3.5698 1.4016 2.7506 4.6204 1.4753 1.4666 1.4404 1.3498 1.4171 1.4561 1.4241 3.8293 1.4464 1.3354 1.3313 1.3343 1.3541 1.3557 1.3861 1.4391 2.4031 1.5538 2.7705 10.7971 10.1590 11.9282 39.6324 5.6254 5.6412 5.6540 5.9326 5.7066 6.0692 6.1992 6.2499 6.2732 6.2927 6.3452 6.3570 6.3802 6.4316 6.5977 6.6594 6.6848 8.2195 4.5503 2.5412 0.9234 8.7956 1.4455 2.8991 1.0415 9.6922 0.6311 8.7650 2.7507 0.2497 1.2329 0.4510 3.4474 10.6973 5.1461 7.2495 0.1676 8.7874 10.7775 4.3649 18.5288 8.1398 1.6089 4.9403 13.7096 2.5696 5.7504 4.6719 0.9854 8.3091 166.1593 16.5571 35.5148 12.8829 8.4303 0.8324 34.7066 6.3602 138.2099 2.2942 6.8108 51.5000 38.8655 7.1559 36.7138 9.2980 11.7104 8.2691 6.8914 0.4863 20.0312 9.3816 66.6290 95.8984 187.4868 24.4931 77.9537 35.8718 23.0520 12.9704 29.9391 11.1790 6.4870 50.4113 421.7668 47.7790 33.8956 25.4998 23.0041 0.7844 41.9399 16.8300 7.8614 13.6550 14.5446 19.0109 8.7626 29.1236 22.6016 2.0503 4.0078 5.3028 27.0279 19.3212 257.2899 75.7908 545.6552 24.8291 28.3992 628.9662 42.4972 29.0024 23.7449 17.3046 11.3291 14.8663 14.1943 35.2368 49.3516 49.7501 48.4856 29.5218 17.4870 18.8431 12.3069 1.4275 3.6033 0.5455 155.5150 0.07 0.03 -0.03 -0.11 -0.07 -0.04 -0.01 0.02 0.03 0.05 -0.00 -0.01 -0.03 0.02 0.02 0.33 0.04 0.02 0.05 -0.02 -0.03 -0.02 0.03 0.03 0.04 -0.13 -0.15 -0.17 0.02 -0.00 0.00 0.13 0.15 0.00 0.02 0.02 -0.03 0.04 0.05 0.21 0.01 0.00 -0.04 0.01 0.11 -0.03 0.01 0.01 0.00 0.01 -0.02 -0.07 -0.00 0.01 -0.02 -0.02 -0.04 -0.09 -0.03 -0.00 -0.07 -0.04 -0.03 0.05 0.01 0.01 -0.04 0.02 0.03 0.09 -0.17 -0.19 0.09 -0.16 -0.18 -0.08 -0.15 -0.18 -0.18 -0.05 -0.09 -0.20 0.06 0.04 -0.23 0.04 0.01 -0.02 0.19 0.21 0.11 0.12 0.19 -0.07 0.17 0.16 -0.04 0.08 0.05 -0.06 0.02 0.14 -0.02 -0.04 0.12 -0.05 0.02 0.13 -0.09 0.00 0.03 0.00 -0.02 -0.06 -0.13 -0.04 0.00 0.09 0.20 -0.09 -0.13 -0.10 0.16 -0.01 0.03 0.00 -0.08 0.06 0.06 0.02 -0.02 0.01 -0.04 0.08 -0.16 0.05 -0.04 -0.04 0.11 -0.10 -0.11 0.05 -0.06 0.04 0.17 -0.17 -0.05 0.10 -0.10 -0.18 -0.03 0.02 0.04 -0.03 0.02 0.02 -0.00 0.03 -0.11 -0.02 0.02 0.03 -0.02 0.03 0.01 0.02 0.08 -0.01 -0.06 -0.04 0.06 -0.01 0.05 0.02 -0.09 -0.08 0.10 -0.07 -0.03 0.09 0.11 -0.11 -0.14 0.05 -0.05 -0.01 0.00 -0.02 0.08 0.08 -0.08 0.00 0.08 -0.11 0.09 0.18 -0.18 0.01 0.23 -0.20 -0.10 0.16 -0.16 -0.02 0.14 -0.15 -0.23 0.06 -0.04 -0.22 0.11 -0.10 -0.14 -0.04 0.01 0.02 -0.03 0.02 0.02 -0.01 0.03 0.03 -0.03 0.02 0.04 -0.08 -0.08 0.08 0.01 0.09 0.01 -0.13 -0.14 0.15 0.17 0.12 -0.07 0.16 0.09 -0.04 -0.01 -0.10 0.08 -0.05 0.03 0.00 -0.09 -0.03 0.01 -0.09 -0.00 -0.04 -0.12 -0.02 -0.03 -0.15 -0.05 -0.02 -0.12 -0.01 -0.06 -0.23 -0.10 -0.01 -0.14 0.02 0.03 -0.05 -0.01 0.02 0.01 -0.04 0.05 -0.10 -0.01 -0.03 0.06 -0.01 0.04 0.00 -0.08 0.06 0.09 0.02 -0.00 -0.04 -0.14 0.11 0.13 0.07 -0.03 -0.00 -0.09 0.08 0.09 0.01 0.01 -0.11 -0.06 -0.07 -0.07 -0.07 0.02 -0.09 -0.01 -0.07 -0.13 -0.00 -0.06 -0.13 -0.00 -0.07 -0.23 -0.18 -0.04 -0.21 -0.09 -0.01 -0.30 -0.08 0.02 -0.15 -0.01 0.02 -0.09 0.08 0.02 -0.17 0.03 0.10 0.05 -0.05 0.06 0.10 -0.03 0.06 0.03 -0.00 0.03 0.07 0.03 0.02 -0.10 -0.22 0.15 0.20 0.15 -0.09 -0.03 -0.13 0.11 0.08 0.07 0.00 -0.08 -0.03 -0.01 0.01 0.06 0.04 0.27 -0.13 -0.15 0.07 -0.05 -0.06 -0.18 -0.20 0.08 -0.01 -0.01 -0.03 -0.04 -0.01 -0.01 -0.01 0.11 -0.03 -0.03 0.01 -0.02 -0.04 -0.05 -0.01 0.13 -0.06 -0.07 -0.00 0.03 0.05 -0.09 -0.09 0.01 -0.14 -0.12 0.22 0.02 0.08 0.02 0.03 0.06 0.01 0.01 0.11 -0.01 0.01 0.03 -0.01 -0.01 0.08 -0.02 -0.02 0.04 -0.01 -0.07 -0.00 0.00 -0.07 0.02 0.02 0.02 0.13 -0.04 -0.09 0.15 -0.00 0.05 0.16 -0.05 -0.03 0.03 -0.02 -0.03 0.02 -0.02 -0.02 0.01 -0.04 -0.05 -0.05 -0.01 -0.05 -0.07 -0.01 -0.02 -0.06 -0.03 -0.02 0.19 0.06 -0.25 -0.03 0.33 -0.12 -0.29 0.21 -0.15 -0.14 0.23 0.02 0.15 -0.01 0.01 0.01 -0.01 -0.02 0.10 -0.03 0.01 0.01 0.00 0.03 0.03 -0.02 -0.02 -0.02 0.03 0.01 0.01 -0.04 -0.03 0.01 -0.01 0.07 0.02 -0.00 -0.01 0.00 -0.01 -0.03 0.04 0.01 -0.01 -0.03 -0.05 0.13 0.21 -0.04 -0.04 -0.18 -0.03 -0.01 0.01 -0.02 -0.01 0.01 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4742,-2.5374,-1.7585;3.826,2.3045,-1.0925;.2509,-2.0024,.8211;-2.1605,-.1446,2.7016;-1.9218,-.3967,.449;-1.9578,2.9302,1.2906;-2.7249,.7555,.0151;-2.46,1.0338,-1.5069;-4.2194,.5421,.322;-2.9944,-.0859,-2.4091;-.9794,1.3091,-1.8076;-1.6469,-.704,1.729;-.6299,-1.8329,1.9489;-2.2754,1.9571,.7562;-1.3347,-3.1645,2.1528;1.0964,-.9873,.465;1.7516,-1.1136,-.7694;1.3148,.1682,1.2178;2.5941,-.1201,-1.2487;2.153,1.1761,.7487;2.7799,1.0232,-.4798;-3.0302,1.9429,-1.7195;-1.4285,-.9081,-.2698;-4.3787,.4656,1.3971;-4.8026,1.3784,-.0685;-4.557,-.3813,-.1471;-4.071,-.2269,-2.3058;-2.7913,.1761,-3.4504;-2.4998,-1.042,-2.2122;-.881,1.65,-2.8408;-.5593,2.0811,-1.1587;-.369,.4094,-1.7017;-.0545,-1.5703,2.8392;-.599,-3.9386,2.3774;-1.89,-3.4447,1.2552;-2.029,-3.0855,2.9912;.8256,.3067,2.1719;3.0786,-.2342,-2.2088;2.3016,2.0708,1.3386; Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H18Cl2N2O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4742,-2.5374,-1.7585;3.826,2.3045,-1.0925;.251,-2.0024,.8211;-2.1605,-.1446,2.7016;-1.9218,-.3967,.449;-1.9578,2.9302,1.2906;-2.7249,.7555,.0151;-2.46,1.0338,-1.5069;-4.2194,.5421,.322;-2.9944,-.0859,-2.4091;-.9794,1.3091,-1.8076;-1.6469,-.704,1.729;-.6299,-1.8329,1.9489;-2.2754,1.9571,.7562;-1.3347,-3.1645,2.1528;1.0964,-.9873,.465;1.7516,-1.1136,-.7694;1.3148,.1682,1.2178;2.5941,-.1201,-1.2487;2.153,1.1761,.7487;2.7799,1.0232,-.4798;-3.0302,1.9429,-1.7195;-1.4285,-.9081,-.2698;-4.3787,.4656,1.3971;-4.8026,1.3784,-.0685;-4.557,-.3813,-.1471;-4.071,-.2269,-2.3058;-2.7913,.1761,-3.4504;-2.4998,-1.042,-2.2122;-.881,1.65,-2.8408;-.5593,2.0811,-1.1587;-.369,.4094,-1.7017;-.0545,-1.5703,2.8392;-.599,-3.9386,2.3774;-1.89,-3.4447,1.2552;-2.029,-3.0855,2.9912;.8256,.3067,2.1719;3.0786,-.2342,-2.2088;2.3016,2.0708,1.3386; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fenoxanil CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 607 A 586 A 586 934 607 86 86 2045.4599649782 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0527474770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.423907 0.000000 2.904704 5.915498 0.000000 6.231320 7.498813 3.578089 0.000000 4.581327 6.535320 2.727196 2.279184 0.000000 7.139348 6.286738 5.424910 3.389165 3.431900 0.000000 5.623317 6.822064 4.136630 2.888933 1.470013 2.635222 0.000000 5.319309 6.426499 4.689107 4.380571 2.482252 3.416712 1.569716 0.000000 6.799236 8.356755 5.167972 3.220671 2.485265 3.428629 1.540536 2.584993 0.000000 5.138202 7.346085 4.963798 5.178550 3.068468 4.884539 2.580162 1.534091 3.058455 0.000000 4.562683 4.959265 4.403410 4.882693 2.981604 3.630946 2.583650 1.535654 3.952323 2.523453 0.000000 5.026466 6.853051 2.472224 1.233966 1.344736 3.673676 2.495918 3.761880 3.185920 4.395571 4.123707 0.000000 4.320771 6.798848 1.441041 2.399902 2.445680 4.988363 3.850794 4.848702 4.601294 5.256867 4.909742 1.535277 0.000000 6.370582 6.384823 4.697307 2.866160 2.399999 1.154687 1.481576 2.451119 2.443276 3.835344 2.944927 2.902174 4.300516 0.000000 4.856149 8.189991 2.374485 3.178503 3.302785 6.186853 4.676464 5.682069 5.041090 5.748315 5.985326 2.516236 1.520353 5.391338 0.000000 2.736759 4.551098 1.368292 4.039807 3.075509 5.035510 4.224024 4.541077 5.533318 5.080108 3.840196 3.033737 2.428464 4.485930 3.674181 0.000000 1.755684 4.011412 2.360455 5.318961 3.936011 5.861354 4.914066 4.784632 6.291691 5.125291 3.795471 4.237833 3.684887 5.289014 4.719209 1.403220 0.000000 4.025473 4.025920 2.449633 3.791720 3.374280 4.282964 4.255657 4.735214 5.618667 5.638070 3.964615 3.129428 2.884582 4.037689 4.359012 1.396239 2.404791 0.000000 2.712448 2.724126 3.649329 6.181536 4.832361 6.039170 5.536718 5.190531 7.023458 5.707731 3.889045 5.214683 4.853113 5.660946 6.022808 2.435511 1.388016 2.793465 0.000000 4.531753 2.731722 3.704872 4.915767 4.378089 4.502146 4.950654 5.136858 6.418049 6.169231 4.045265 4.351403 4.270772 4.496783 5.742542 2.424234 2.776416 1.392342 2.421577 0.000000 4.002234 1.763935 4.152443 5.991107 4.998526 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8.853324 5.165430 3.730115 2.701779 4.448380 2.162180 2.872074 1.089367 2.765041 4.291060 3.477405 4.682112 3.389584 4.839330 5.718640 6.381326 6.053290 7.240089 6.946321 7.477514 3.194515 3.174909 1.770172 1.778409 0.000000 6.032189 8.381109 5.622203 5.360028 3.498070 5.231293 2.857188 2.196173 2.742032 1.090748 3.487893 4.731056 5.702848 4.167695 5.999642 5.912515 6.086800 6.448146 6.749226 7.073633 7.199461 2.476911 3.404692 3.779609 2.849099 2.218044 0.000000 5.331099 7.340226 5.678692 6.192517 4.036005 5.545828 3.514202 2.150053 4.050235 1.092797 2.695449 5.376800 6.153087 4.597113 6.684135 5.639040 5.430399 6.217128 5.825624 6.563426 6.370313 2.484864 3.626122 5.108989 4.114300 3.786780 1.763567 0.000000 4.270272 7.243547 4.206016 5.006567 2.798658 5.323658 2.870990 2.192744 3.448014 1.094222 2.828919 4.046572 4.630044 4.225682 4.991636 4.483728 4.490139 5.270780 5.265555 5.944372 5.928074 3.071386 2.222310 4.339394 3.969399 2.988821 1.772469 1.761182 0.000000 4.924660 5.063646 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7.599666 6.787868 6.082162 2.493476 1.774697 1.778251 0.000000 4.894653 4.863094 2.736215 3.066196 3.318370 3.925156 4.178446 4.985685 5.378628 5.977586 4.483179 2.707578 2.597385 3.787409 4.088641 2.158934 3.394968 1.081016 3.874226 2.131476 3.371063 5.717239 3.538144 5.264127 6.151785 5.901125 6.656646 6.686496 5.665501 5.462924 4.019848 4.054862 2.177870 4.482700 4.721031 4.508553 0.000000 2.842843 2.872207 4.505887 7.181114 5.665194 6.901025 6.293323 5.725081 7.763289 6.078086 4.360064 6.169031 5.796210 6.500662 6.862093 3.412557 2.146230 3.874897 1.081482 3.404717 2.158584 6.503571 4.952522 8.312900 8.324312 7.910387 7.150287 6.013845 5.636635 4.430317 4.438224 3.543676 6.089628 6.948451 6.855249 7.826743 4.955658 0.000000 5.613603 2.879093 4.589560 5.164873 4.971616 4.345455 5.361616 5.643081 6.774433 6.836925 4.609089 4.841672 4.919867 4.615285 6.426041 3.401078 3.858362 2.146688 3.402921 1.081970 2.152477 6.147828 5.037232 6.870688 7.275171 7.433652 7.692247 7.243076 6.734336 5.270031 3.797560 4.374444 4.589135 6.753165 6.927987 6.933368 2.446340 4.301276 0.000000 C15H18Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7619,2.199,1.9717;4.333,-1.818,-.6113;-.045,2.1482,-.302;-2.668,.4524,-2.0476;-1.8629,.1483,.0629;-1.7817,-2.7995,-1.6926;-2.3984,-1.1987,.3077;-1.7092,-1.8123,1.5775;-3.9343,-1.1763,.4256;-2.0947,-1.076,2.867;-.1821,-1.8942,1.4387;-1.9731,.8204,-1.0966;-1.1731,2.1268,-1.1984;-2.0429,-2.0693,-.8371;-2.0393,3.322,-.834;.9643,1.2385,-.4637;1.9091,1.1518,.5702;1.0905,.3745,-1.5532;2.9461,.2302,.5299;2.1223,-.5589,-1.6061;3.0357,-.6238,-.5635;-2.1057,-2.8302,1.6359;-1.2504,.5331,.7688;-4.3822,-.852,-.5131;-4.303,-2.1735,.6736;-4.2269,-.4797,1.2105;-3.1684,-1.1025,3.0575;-1.595,-1.5601,3.7097;-1.7714,-.0307,2.8543;.2234,-2.4693,2.2744;.126,-2.3859,.513;.2823,-.9059,1.4674;-.8328,2.2088,-2.2329;-1.4736,4.2437,-.981;-2.3601,3.2584,.2079;-2.9205,3.3439,-1.4776;.381,.4056,-2.3682;3.6554,.1734,1.3444;2.1985,-1.2297,-2.4516; 0.3213813 0.2001111 0.1741328 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 586 RedAO= T EigKep= 1.37D-06 NBF= 586 NBsUse= 585 1.00D-06 EigRej= 7.66D-07 NBFU= 585 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1763.13438834954 -1763.13438834966 -0.000000000127 -1763.13438835 2 1.757289544796e+03 -8.238548717864e+03 2.672704311032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414829134 LenY= 1414460078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1347.400S 2024-09-19T21:36:11.000 -101.56509 -101.56177 -19.17648 -19.11490 -14.35951 -14.32494 -10.29551 -10.27011 -10.26150 -10.25121 -10.25026 -10.24568 -10.22568 -10.20205 -10.19616 -10.19435 -10.19298 -10.16908 -10.16857 -10.15808 -10.15602 -9.47971 -9.47636 -7.24435 -7.24088 -7.23462 -7.23406 -7.23122 -7.23093 -1.09412 -1.06182 -0.96024 -0.92303 -0.91423 -0.88098 -0.83831 -0.83064 -0.79567 -0.76329 -0.76120 -0.73163 -0.69400 -0.67638 -0.66221 -0.63597 -0.61811 -0.60878 -0.59132 -0.56780 -0.54877 -0.51908 -0.50570 -0.49492 -0.47399 -0.46762 -0.46488 -0.45771 -0.44819 -0.44727 -0.44385 -0.43006 -0.41915 -0.40979 -0.40547 -0.40437 -0.39453 -0.39381 -0.38909 -0.38563 -0.38232 -0.37905 -0.37575 -0.36662 -0.36017 -0.35637 -0.34715 -0.34121 -0.33806 -0.33240 -0.32925 -0.32408 -0.32190 -0.28963 -0.28270 -0.26948 -0.23985 -0.03951 -0.02457 -0.01241 -0.01105 0.00014 0.00851 0.01179 0.01361 0.01601 0.02197 0.02481 0.03631 0.03690 0.03860 0.04267 0.04587 0.05307 0.05849 0.06228 0.06386 0.06726 0.07040 0.07185 0.07729 0.08049 0.08572 0.08701 0.09173 0.09494 0.09744 0.09842 0.10203 0.10561 0.10632 0.11336 0.11636 0.12205 0.12300 0.12454 0.13036 0.13093 0.13277 0.13652 0.13939 0.14343 0.14886 0.15277 0.15646 0.15905 0.16118 0.16377 0.16627 0.17008 0.17198 0.17505 0.18325 0.18587 0.18896 0.19087 0.19330 0.19778 0.20032 0.20508 0.20604 0.20960 0.21070 0.21337 0.21624 0.22045 0.22252 0.22522 0.22736 0.22862 0.23057 0.23396 0.23981 0.24163 0.24725 0.25012 0.25049 0.25546 0.25730 0.25986 0.26339 0.26657 0.26725 0.27005 0.27132 0.27333 0.27686 0.27842 0.28290 0.28606 0.28878 0.29178 0.29726 0.30074 0.30479 0.31078 0.31578 0.31832 0.31868 0.32289 0.32816 0.32964 0.33613 0.33908 0.34326 0.34515 0.35484 0.35927 0.37002 0.37534 0.38117 0.38578 0.38702 0.39448 0.39652 0.40530 0.41273 0.42210 0.43325 0.43800 0.44056 0.44410 0.45190 0.45450 0.46785 0.46872 0.48466 0.48696 0.49114 0.50125 0.50750 0.50948 0.51574 0.52356 0.53083 0.53532 0.55132 0.55714 0.56196 0.56324 0.56866 0.57054 0.57682 0.58389 0.60022 0.60503 0.60917 0.61163 0.61807 0.63401 0.63519 0.64155 0.64339 0.65253 0.65700 0.65922 0.67125 0.67226 0.67567 0.67825 0.68755 0.69184 0.69709 0.69731 0.71067 0.71213 0.71331 0.71691 0.72634 0.73033 0.73367 0.74035 0.74400 0.74853 0.75417 0.76235 0.77065 0.77184 0.78707 0.78961 0.79548 0.79810 0.80775 0.81974 0.82437 0.83285 0.84025 0.84875 0.85274 0.85912 0.86183 0.86809 0.87057 0.87526 0.88479 0.89101 0.90103 0.90496 0.90965 0.91797 0.93381 0.93875 0.94399 0.95102 0.96353 0.96585 0.97374 0.98358 0.98590 0.99297 1.00429 1.00801 1.02144 1.02719 1.03704 1.04570 1.05614 1.06623 1.07831 1.08586 1.09244 1.10278 1.10926 1.13046 1.14760 1.15457 1.16393 1.17887 1.19304 1.19889 1.20616 1.21978 1.23139 1.23568 1.23936 1.25048 1.26380 1.26870 1.27587 1.28716 1.30312 1.30473 1.32204 1.33669 1.34073 1.34975 1.37556 1.38185 1.38517 1.39946 1.42909 1.44474 1.46699 1.47742 1.47785 1.48974 1.49503 1.50271 1.51357 1.51785 1.53411 1.54392 1.55103 1.55375 1.55858 1.56894 1.57021 1.57500 1.58706 1.59428 1.59894 1.60134 1.61226 1.61664 1.62691 1.63299 1.64234 1.65156 1.65849 1.66777 1.68041 1.68763 1.68955 1.69678 1.70771 1.71107 1.72005 1.72592 1.73525 1.74543 1.75529 1.76780 1.78065 1.80029 1.81128 1.82246 1.82663 1.83272 1.84941 1.86541 1.86908 1.87294 1.88509 1.89496 1.90103 1.91242 1.91998 1.92192 1.94687 1.96111 1.96307 1.96965 1.98013 1.99413 2.00242 2.02415 2.03045 2.05109 2.05330 2.05853 2.07055 2.07975 2.08969 2.10114 2.11154 2.12655 2.15000 2.16133 2.16435 2.16971 2.17863 2.20191 2.21734 2.23336 2.24514 2.25478 2.28402 2.29296 2.29978 2.30513 2.31394 2.32859 2.34062 2.35163 2.36434 2.36557 2.39147 2.39985 2.43590 2.44261 2.46505 2.48198 2.48904 2.50599 2.51771 2.53016 2.53783 2.54057 2.55192 2.55596 2.56593 2.57493 2.58354 2.58607 2.58841 2.59650 2.60134 2.61198 2.62358 2.63540 2.65195 2.65977 2.67331 2.67893 2.69101 2.69280 2.71852 2.72312 2.72898 2.74016 2.75449 2.76950 2.77724 2.78475 2.79309 2.80058 2.81702 2.82531 2.83612 2.84496 2.85063 2.85896 2.87346 2.89582 2.89626 2.91321 2.92256 2.93991 2.94456 2.94812 2.97378 2.97547 2.99261 3.02332 3.04061 3.04918 3.05467 3.06223 3.09835 3.10929 3.12249 3.14183 3.16670 3.17350 3.18049 3.19721 3.20775 3.24013 3.24976 3.26543 3.27212 3.34430 3.36079 3.37004 3.37719 3.39091 3.44973 3.48295 3.51716 3.56299 3.60282 3.64393 3.74876 3.79419 3.79945 3.80814 3.81892 3.82335 3.82849 3.84019 3.84726 3.85937 3.86272 3.92205 3.97380 4.03264 4.05381 4.05674 4.06097 4.07489 4.15340 4.17625 4.19347 4.22208 4.29068 4.29831 4.33950 4.66165 4.82839 4.84880 4.95986 5.11319 5.14272 5.27423 5.42175 5.75597 5.84338 9.78035 9.81559 23.53271 23.71806 23.80541 23.83621 23.88113 23.90682 23.94249 23.96976 23.97804 23.98825 24.00846 24.01882 24.06927 24.15320 24.33510 25.89370 25.94429 26.12185 26.26413 26.68850 26.79766 35.63207 35.88899 49.97048 50.02758 215.77328 215.81516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.189211 0.343626 -0.008481 -0.416384 0.123159 -0.343333 1.063879 -0.245740 -0.522272 -0.598273 -0.499335 -0.041553 -0.124202 -0.601000 -0.669219 -1.397508 0.646936 0.008592 -0.654773 -0.698308 0.877675 0.186686 0.348088 0.191169 0.188116 0.192879 0.166281 0.168739 0.172184 0.169846 0.158503 0.212353 0.254242 0.183525 0.189485 0.190925 0.198105 0.201693 0.194483 -0.00000 -1.3480 3.0469 6.0797 6.9328 -146.7974 -147.8888 -144.9795 -4.1283 -18.3111 -17.0789 -0.2422 -1.3336 1.5758 -4.1283 -18.3111 -17.0789 -38.1640 60.3962 32.9502 -16.3769 12.2251 65.5540 33.6253 17.2097 23.2902 22.7587 -5095.7723 -2719.7725 -1769.3175 50.8650 -60.7891 -131.0023 -150.3524 -95.8311 -44.8897 -1282.8021 -1202.2599 -754.0875 -46.6099 -52.6786 -45.6277 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON35 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction fenoxanil CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1763.1343883 RMSD=2.484e-10 Dipole=-0.8433389,-1.899516,-1.7664095 Quadrupole=5.7768274,-6.499462,0.7226345,5.044453,13.7037818,-10.2895924 PG=C01 [X(C15H18Cl2N2O2)] 0 1.4742238209 -2.5374132924 -1.7585447854 0 3.8260139881 2.3045152318 -1.0925307703 0 0.2509496213 -2.0024484991 0.8211294884 0 -2.1605321839 -0.1446373393 2.7015589353 0 -1.9217968711 -0.3967485698 0.4489771234 0 -1.9577987754 2.9301684008 1.2905633763 0 -2.7248905045 0.7555159974 0.0150825954 0 -2.4599687815 1.0338379279 -1.5068771718 0 -4.2193839989 0.5421434736 0.3220252412 0 -2.9943519624 -0.0859353831 -2.40908427 0 -0.9794078869 1.3090609814 -1.8075866972 0 -1.6468721679 -0.7039802001 1.7289537853 0 -0.6299332202 -1.832929566 1.9489185103 0 -2.2754161904 1.9570907154 0.7562020886 0 -1.3347159403 -3.164537056 2.1528177947 0 1.0964413283 -0.9872869695 0.4650200865 0 1.7515872201 -1.1136398008 -0.7694217112 0 1.314789672 0.1681666417 1.2178371175 0 2.5940753688 -0.1201095222 -1.2486926572 0 2.1530157487 1.1760686147 0.748661251 0 2.7799425101 1.0231870161 -0.4798333077 0 -3.0301786888 1.9428709265 -1.719466642 0 -1.4284581695 -0.9080512515 -0.2698399951 0 -4.378729999 0.4655837652 1.3971011101 0 -4.80256405 1.3783512972 -0.0685159968 0 -4.5569531133 -0.3812616059 -0.1471131933 0 -4.0710019106 -0.226929553 -2.3057590607 0 -2.7913378083 0.1761194561 -3.4503895886 0 -2.4998243925 -1.0419766783 -2.2122356631 0 -0.880963072 1.6499610214 -2.8407979999 0 -0.5593277685 2.0810870993 -1.158696596 0 -0.3690278723 0.4093722094 -1.7016624655 0 -0.0544829618 -1.5703200223 2.8391616204 0 -0.5989909155 -3.9386261338 2.377389414 0 -1.8900448404 -3.4446914367 1.2552037101 0 -2.0289754436 -3.0854683804 2.9912430183 0 0.8256473299 0.3066954382 2.1718520973 0 3.0786241518 -0.2341709253 -2.2087995442 0 2.3015589353 2.0707866521 1.3386384125 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H18Cl2N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4742,-2.5374,-1.7585;3.826,2.3045,-1.0925;.251,-2.0024,.8211;-2.1605,-.1446,2.7016;-1.9218,-.3967,.449;-1.9578,2.9302,1.2906;-2.7249,.7555,.0151;-2.46,1.0338,-1.5069;-4.2194,.5421,.322;-2.9944,-.0859,-2.4091;-.9794,1.3091,-1.8076;-1.6469,-.704,1.729;-.6299,-1.8329,1.9489;-2.2754,1.9571,.7562;-1.3347,-3.1645,2.1528;1.0964,-.9873,.465;1.7516,-1.1136,-.7694;1.3148,.1682,1.2178;2.5941,-.1201,-1.2487;2.153,1.1761,.7487;2.7799,1.0232,-.4798;-3.0302,1.9429,-1.7195;-1.4285,-.9081,-.2698;-4.3787,.4656,1.3971;-4.8026,1.3784,-.0685;-4.557,-.3813,-.1471;-4.071,-.2269,-2.3058;-2.7913,.1761,-3.4504;-2.4998,-1.042,-2.2122;-.881,1.65,-2.8408;-.5593,2.0811,-1.1587;-.369,.4094,-1.7017;-.0545,-1.5703,2.8392;-.599,-3.9386,2.3774;-1.89,-3.4447,1.2552;-2.029,-3.0855,2.9912;.8256,.3067,2.1719;3.0786,-.2342,-2.2088;2.3016,2.0708,1.3386; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum fenoxanil CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 607 A 586 A 586 934 607 86 86 2045.4599649782 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0527474770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.423907 0.000000 2.904704 5.915498 0.000000 6.231320 7.498813 3.578089 0.000000 4.581327 6.535320 2.727196 2.279184 0.000000 7.139348 6.286738 5.424910 3.389165 3.431900 0.000000 5.623317 6.822064 4.136630 2.888933 1.470013 2.635222 0.000000 5.319309 6.426499 4.689107 4.380571 2.482252 3.416712 1.569716 0.000000 6.799236 8.356755 5.167972 3.220671 2.485265 3.428629 1.540536 2.584993 0.000000 5.138202 7.346085 4.963798 5.178550 3.068468 4.884539 2.580162 1.534091 3.058455 0.000000 4.562683 4.959265 4.403410 4.882693 2.981604 3.630946 2.583650 1.535654 3.952323 2.523453 0.000000 5.026466 6.853051 2.472224 1.233966 1.344736 3.673676 2.495918 3.761880 3.185920 4.395571 4.123707 0.000000 4.320771 6.798848 1.441041 2.399902 2.445680 4.988363 3.850794 4.848702 4.601294 5.256867 4.909742 1.535277 0.000000 6.370582 6.384823 4.697307 2.866160 2.399999 1.154687 1.481576 2.451119 2.443276 3.835344 2.944927 2.902174 4.300516 0.000000 4.856149 8.189991 2.374485 3.178503 3.302785 6.186853 4.676464 5.682069 5.041090 5.748315 5.985326 2.516236 1.520353 5.391338 0.000000 2.736759 4.551098 1.368292 4.039807 3.075509 5.035510 4.224024 4.541077 5.533318 5.080108 3.840196 3.033737 2.428464 4.485930 3.674181 0.000000 1.755684 4.011412 2.360455 5.318961 3.936011 5.861354 4.914066 4.784632 6.291691 5.125291 3.795471 4.237833 3.684887 5.289014 4.719209 1.403220 0.000000 4.025473 4.025920 2.449633 3.791720 3.374280 4.282964 4.255657 4.735214 5.618667 5.638070 3.964615 3.129428 2.884582 4.037689 4.359012 1.396239 2.404791 0.000000 2.712448 2.724126 3.649329 6.181536 4.832361 6.039170 5.536718 5.190531 7.023458 5.707731 3.889045 5.214683 4.853113 5.660946 6.022808 2.435511 1.388016 2.793465 0.000000 4.531753 2.731722 3.704872 4.915767 4.378089 4.502146 4.950654 5.136858 6.418049 6.169231 4.045265 4.351403 4.270772 4.496783 5.742542 2.424234 2.776416 1.392342 2.421577 0.000000 4.002234 1.763935 4.152443 5.991107 4.998526 5.405282 5.533514 5.339626 7.061512 6.188266 3.997170 5.240089 5.067888 5.287401 6.434151 2.787280 2.389018 2.399962 1.390258 1.387663 0.000000 6.353276 6.894288 5.725904 4.965828 3.377052 3.344404 2.124070 1.093926 2.746623 2.143108 2.148288 4.561903 5.785750 2.588205 6.629841 5.512422 5.754140 5.536793 6.009139 5.791817 6.011657 0.000000 3.646454 6.213444 2.282177 3.154036 1.010699 4.176959 2.128233 2.522937 3.200412 2.775656 2.735306 2.021021 2.532969 3.158977 3.312067 2.630858 3.225606 3.301036 4.214235 4.267066 4.635128 3.576966 0.000000 7.296106 8.769137 5.277960 2.644689 2.771115 3.456362 2.174677 3.526705 1.089514 4.087508 4.747301 2.990159 4.431833 2.656929 4.797385 5.740828 6.690931 5.704100 7.480861 6.602194 7.421617 3.703237 3.656456 0.000000 7.588641 8.738349 6.144858 4.119847 3.423098 3.513961 2.170631 2.770438 1.091726 3.300307 4.200677 4.186334 5.638547 2.720584 6.131731 6.378022 7.046857 6.367203 7.638617 7.006339 7.601956 2.487101 4.080779 1.777868 0.000000 6.604604 8.853324 5.165430 3.730115 2.701779 4.448380 2.162180 2.872074 1.089367 2.765041 4.291060 3.477405 4.682112 3.389584 4.839330 5.718640 6.381326 6.053290 7.240089 6.946321 7.477514 3.194515 3.174909 1.770172 1.778409 0.000000 6.032189 8.381109 5.622203 5.360028 3.498070 5.231293 2.857188 2.196173 2.742032 1.090748 3.487893 4.731056 5.702848 4.167695 5.999642 5.912515 6.086800 6.448146 6.749226 7.073633 7.199461 2.476911 3.404692 3.779609 2.849099 2.218044 0.000000 5.331099 7.340226 5.678692 6.192517 4.036005 5.545828 3.514202 2.150053 4.050235 1.092797 2.695449 5.376800 6.153087 4.597113 6.684135 5.639040 5.430399 6.217128 5.825624 6.563426 6.370313 2.484864 3.626122 5.108989 4.114300 3.786780 1.763567 0.000000 4.270272 7.243547 4.206016 5.006567 2.798658 5.323658 2.870990 2.192744 3.448014 1.094222 2.828919 4.046572 4.630044 4.225682 4.991636 4.483728 4.490139 5.270780 5.265555 5.944372 5.928074 3.071386 2.222310 4.339394 3.969399 2.988821 1.772469 1.761182 0.000000 4.924660 5.063646 5.294434 5.964529 4.011854 4.457202 3.515132 2.156899 4.730303 2.768777 1.092442 5.197142 5.927472 3.870044 6.951365 4.668366 4.342627 4.846603 4.212344 4.723751 4.401049 2.441784 3.667834 5.621113 4.810226 4.989459 3.739697 2.488643 3.203487 0.000000 5.081899 4.391528 4.609938 4.734900 3.252784 2.945426 2.797241 2.197816 4.237558 3.491246 1.092497 4.156667 4.998178 2.574329 6.251714 3.846160 3.962088 3.580432 3.846728 3.437132 3.568015 2.537454 3.237345 4.871323 4.437047 4.802861 4.355978 3.723255 3.824787 1.766008 0.000000 3.476256 4.643381 3.544817 4.785893 2.772395 4.222798 2.935493 2.190875 4.351802 2.763712 1.092348 3.826430 4.292171 3.474312 5.344380 2.965261 2.772300 3.378890 3.043931 3.598974 3.433023 3.071426 2.215426 5.067860 4.823104 4.536567 3.804527 2.996671 2.628192 1.760332 1.767953 0.000000 4.940761 6.747652 2.086259 2.546949 3.252247 5.125931 4.529460 5.608570 5.305175 6.195992 5.544239 2.125749 1.092080 4.659817 2.156755 2.702055 4.061074 2.743344 5.082177 4.097059 5.077004 6.479071 3.462990 4.992350 6.300280 5.532082 6.663883 7.078056 5.636972 6.581430 5.437878 4.963588 0.000000 4.834001 8.402251 2.625477 4.115562 4.244230 7.085752 5.668766 6.578462 6.116295 6.594794 6.722869 3.461424 2.149070 6.340199 1.091301 3.904107 4.838201 4.676843 6.158345 6.032114 6.648346 7.568812 4.108555 5.885954 7.205743 5.890112 6.911109 7.463278 5.750513 7.651228 6.981578 5.966292 2.473580 0.000000 4.606966 8.440294 2.617698 3.613235 3.152930 6.375318 4.458319 5.292554 4.710785 5.091929 5.727836 2.791965 2.160300 5.438452 1.092057 3.947446 4.774347 4.829607 6.117980 6.160710 6.691866 6.258945 2.995557 4.637234 5.787637 4.296917 5.271719 6.005432 4.262394 6.614451 6.175107 5.090222 3.064552 1.780475 0.000000 5.927331 8.944833 3.328721 2.957991 3.701867 6.251821 4.908665 6.114534 5.008211 6.252414 6.591073 2.722290 2.147699 5.521190 1.091423 4.533475 5.685364 4.991180 6.938516 6.378003 7.214923 6.962571 3.966917 4.546714 6.081168 4.853111 6.356048 7.260426 5.610147 7.599666 6.787868 6.082162 2.493476 1.774697 1.778251 0.000000 4.894653 4.863094 2.736215 3.066196 3.318370 3.925156 4.178446 4.985685 5.378628 5.977586 4.483179 2.707578 2.597385 3.787409 4.088641 2.158934 3.394968 1.081016 3.874226 2.131476 3.371063 5.717239 3.538144 5.264127 6.151785 5.901125 6.656646 6.686496 5.665501 5.462924 4.019848 4.054862 2.177870 4.482700 4.721031 4.508553 0.000000 2.842843 2.872207 4.505887 7.181114 5.665194 6.901025 6.293323 5.725081 7.763289 6.078086 4.360064 6.169031 5.796210 6.500662 6.862093 3.412557 2.146230 3.874897 1.081482 3.404717 2.158584 6.503571 4.952522 8.312900 8.324312 7.910387 7.150287 6.013845 5.636635 4.430317 4.438224 3.543676 6.089628 6.948451 6.855249 7.826743 4.955658 0.000000 5.613603 2.879093 4.589560 5.164873 4.971616 4.345455 5.361616 5.643081 6.774433 6.836925 4.609089 4.841672 4.919867 4.615285 6.426041 3.401078 3.858362 2.146688 3.402921 1.081970 2.152477 6.147828 5.037232 6.870688 7.275171 7.433652 7.692247 7.243076 6.734336 5.270031 3.797560 4.374444 4.589135 6.753165 6.927987 6.933368 2.446340 4.301276 0.000000 C15H18Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7619,2.199,1.9717;4.333,-1.818,-.6113;-.045,2.1482,-.302;-2.668,.4524,-2.0476;-1.8629,.1483,.0629;-1.7817,-2.7995,-1.6926;-2.3984,-1.1987,.3077;-1.7092,-1.8123,1.5775;-3.9343,-1.1763,.4256;-2.0947,-1.076,2.867;-.1821,-1.8942,1.4387;-1.9731,.8204,-1.0966;-1.1731,2.1268,-1.1984;-2.0429,-2.0693,-.8371;-2.0393,3.322,-.834;.9643,1.2385,-.4637;1.9091,1.1518,.5702;1.0905,.3745,-1.5532;2.9461,.2302,.5299;2.1223,-.5589,-1.6061;3.0357,-.6238,-.5635;-2.1057,-2.8302,1.6359;-1.2504,.5331,.7688;-4.3822,-.852,-.5131;-4.303,-2.1735,.6736;-4.2269,-.4797,1.2105;-3.1684,-1.1025,3.0575;-1.595,-1.5601,3.7097;-1.7714,-.0307,2.8543;.2234,-2.4693,2.2744;.126,-2.3859,.513;.2823,-.9059,1.4674;-.8328,2.2088,-2.2329;-1.4736,4.2437,-.981;-2.3601,3.2584,.2079;-2.9205,3.3439,-1.4776;.381,.4056,-2.3682;3.6554,.1734,1.3444;2.1985,-1.2297,-2.4516; 0.3213813 0.2001111 0.1741328 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 586 RedAO= T EigKep= 1.37D-06 NBF= 586 NBsUse= 585 1.00D-06 EigRej= 7.66D-07 NBFU= 585 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 604 604 604 604 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1763.13438834954 -1763.13438835 1 1.757289544774e+03 -8.238548717562e+03 2.672704310751e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414829134 LenY= 1414460078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6959 264.02 0.0411 0.000 85 88 -0.24035 86 87 0.65811 -1762.96181583 2 Singlet-A 5.2614 235.65 0.0007 0.000 86 89 0.32110 86 90 0.61192 3 Singlet-A 5.3221 232.96 0.0512 0.000 84 87 -0.15145 84 89 0.19570 84 90 -0.10629 85 87 0.12384 85 88 -0.11553 86 88 0.38611 86 89 0.43796 86 90 -0.19375 4 Singlet-A 5.4282 228.41 0.0993 0.000 84 87 0.11529 84 89 -0.10619 85 87 0.27223 86 88 0.50002 86 89 -0.29342 86 90 0.20544 5 Singlet-A 5.7233 216.63 0.0023 0.000 84 87 0.43831 84 88 -0.11835 84 89 -0.32345 84 90 0.17361 86 89 0.30528 86 90 -0.14682 6 Singlet-A 5.8549 211.76 0.0088 0.000 85 87 -0.11767 85 90 -0.11832 86 91 0.60547 86 93 0.21038 86 94 -0.15161 7 Singlet-A 5.9681 207.74 0.2385 0.000 83 87 -0.10778 84 88 -0.10675 85 87 0.48329 85 88 -0.11837 85 90 0.33241 86 88 -0.20611 86 91 0.18884 8 Singlet-A 5.9926 206.89 0.0948 0.000 85 87 -0.30420 85 89 0.28837 85 90 0.39092 86 88 0.12875 86 91 0.10723 86 92 -0.22059 86 93 -0.19481 9 Singlet-A 6.0612 204.55 0.0337 0.000 84 87 -0.12122 84 89 -0.11458 85 88 -0.13080 85 89 0.17924 85 90 0.25187 86 92 0.51626 86 93 0.20719 10 Singlet-A 6.0847 203.77 0.0700 0.000 84 87 0.40374 84 88 0.12429 84 89 0.31934 84 90 -0.17929 85 88 0.27294 85 90 0.12734 86 87 0.11830 86 92 0.17962 86 93 0.10907 PT35687.200S 2024-09-19T23:50:42.000 -101.56509 -101.56177 -19.17648 -19.11490 -14.35951 -14.32494 -10.29551 -10.27011 -10.26150 -10.25121 -10.25026 -10.24568 -10.22568 -10.20205 -10.19616 -10.19435 -10.19298 -10.16908 -10.16857 -10.15808 -10.15602 -9.47971 -9.47636 -7.24435 -7.24088 -7.23462 -7.23406 -7.23122 -7.23093 -1.09412 -1.06182 -0.96024 -0.92303 -0.91423 -0.88098 -0.83831 -0.83064 -0.79567 -0.76329 -0.76120 -0.73163 -0.69400 -0.67638 -0.66221 -0.63597 -0.61811 -0.60878 -0.59132 -0.56780 -0.54877 -0.51908 -0.50570 -0.49492 -0.47399 -0.46762 -0.46488 -0.45771 -0.44819 -0.44727 -0.44385 -0.43006 -0.41915 -0.40979 -0.40547 -0.40437 -0.39453 -0.39381 -0.38909 -0.38563 -0.38232 -0.37905 -0.37575 -0.36662 -0.36017 -0.35637 -0.34715 -0.34121 -0.33806 -0.33240 -0.32925 -0.32408 -0.32190 -0.28963 -0.28270 -0.26948 -0.23985 -0.03951 -0.02457 -0.01241 -0.01105 0.00014 0.00851 0.01179 0.01361 0.01601 0.02197 0.02481 0.03631 0.03690 0.03860 0.04267 0.04587 0.05307 0.05849 0.06228 0.06386 0.06726 0.07040 0.07185 0.07729 0.08049 0.08572 0.08701 0.09173 0.09494 0.09744 0.09842 0.10203 0.10561 0.10632 0.11336 0.11636 0.12205 0.12300 0.12454 0.13036 0.13093 0.13277 0.13652 0.13939 0.14343 0.14886 0.15277 0.15646 0.15905 0.16118 0.16377 0.16627 0.17008 0.17198 0.17505 0.18325 0.18587 0.18896 0.19087 0.19330 0.19778 0.20032 0.20508 0.20604 0.20960 0.21070 0.21337 0.21624 0.22045 0.22252 0.22522 0.22736 0.22862 0.23057 0.23396 0.23981 0.24163 0.24725 0.25012 0.25049 0.25546 0.25730 0.25986 0.26339 0.26657 0.26725 0.27005 0.27132 0.27333 0.27686 0.27842 0.28290 0.28606 0.28878 0.29178 0.29726 0.30074 0.30479 0.31078 0.31578 0.31832 0.31868 0.32289 0.32816 0.32964 0.33613 0.33908 0.34326 0.34515 0.35484 0.35927 0.37002 0.37534 0.38117 0.38578 0.38702 0.39448 0.39652 0.40530 0.41273 0.42210 0.43325 0.43800 0.44056 0.44410 0.45190 0.45450 0.46785 0.46872 0.48466 0.48696 0.49114 0.50125 0.50750 0.50948 0.51574 0.52356 0.53083 0.53532 0.55132 0.55714 0.56196 0.56324 0.56866 0.57054 0.57682 0.58389 0.60022 0.60503 0.60917 0.61163 0.61807 0.63401 0.63519 0.64155 0.64339 0.65253 0.65700 0.65922 0.67125 0.67226 0.67567 0.67825 0.68755 0.69184 0.69709 0.69731 0.71067 0.71213 0.71331 0.71691 0.72634 0.73033 0.73367 0.74035 0.74400 0.74853 0.75417 0.76235 0.77065 0.77184 0.78707 0.78961 0.79548 0.79810 0.80775 0.81974 0.82437 0.83285 0.84025 0.84875 0.85274 0.85912 0.86183 0.86809 0.87057 0.87526 0.88479 0.89101 0.90103 0.90496 0.90965 0.91797 0.93381 0.93875 0.94399 0.95102 0.96353 0.96585 0.97374 0.98358 0.98590 0.99297 1.00429 1.00801 1.02144 1.02719 1.03704 1.04570 1.05614 1.06623 1.07831 1.08586 1.09244 1.10278 1.10926 1.13046 1.14760 1.15457 1.16393 1.17887 1.19304 1.19889 1.20616 1.21978 1.23139 1.23568 1.23936 1.25048 1.26380 1.26870 1.27587 1.28716 1.30312 1.30473 1.32204 1.33669 1.34073 1.34975 1.37556 1.38185 1.38517 1.39946 1.42909 1.44474 1.46699 1.47742 1.47785 1.48974 1.49503 1.50271 1.51357 1.51785 1.53411 1.54392 1.55103 1.55375 1.55858 1.56894 1.57021 1.57500 1.58706 1.59428 1.59894 1.60134 1.61226 1.61664 1.62691 1.63299 1.64234 1.65156 1.65849 1.66777 1.68041 1.68763 1.68955 1.69678 1.70771 1.71107 1.72005 1.72592 1.73525 1.74543 1.75529 1.76780 1.78065 1.80029 1.81128 1.82246 1.82663 1.83272 1.84941 1.86541 1.86908 1.87294 1.88509 1.89496 1.90103 1.91242 1.91998 1.92192 1.94687 1.96111 1.96307 1.96965 1.98013 1.99413 2.00242 2.02415 2.03045 2.05109 2.05330 2.05853 2.07055 2.07975 2.08969 2.10114 2.11154 2.12655 2.15000 2.16133 2.16435 2.16971 2.17863 2.20191 2.21734 2.23336 2.24514 2.25478 2.28402 2.29296 2.29978 2.30513 2.31394 2.32859 2.34062 2.35163 2.36434 2.36557 2.39147 2.39985 2.43590 2.44261 2.46505 2.48198 2.48904 2.50599 2.51771 2.53016 2.53783 2.54057 2.55192 2.55596 2.56593 2.57493 2.58354 2.58607 2.58841 2.59650 2.60134 2.61198 2.62358 2.63540 2.65195 2.65977 2.67331 2.67893 2.69101 2.69280 2.71852 2.72312 2.72898 2.74016 2.75449 2.76950 2.77724 2.78475 2.79309 2.80058 2.81702 2.82531 2.83612 2.84496 2.85063 2.85896 2.87346 2.89582 2.89626 2.91321 2.92256 2.93991 2.94456 2.94812 2.97378 2.97547 2.99261 3.02332 3.04061 3.04918 3.05467 3.06223 3.09835 3.10929 3.12249 3.14183 3.16670 3.17350 3.18049 3.19721 3.20775 3.24013 3.24976 3.26543 3.27212 3.34430 3.36079 3.37004 3.37719 3.39091 3.44973 3.48295 3.51716 3.56299 3.60282 3.64393 3.74876 3.79419 3.79945 3.80814 3.81892 3.82335 3.82849 3.84019 3.84726 3.85937 3.86272 3.92205 3.97380 4.03264 4.05381 4.05674 4.06097 4.07489 4.15340 4.17625 4.19347 4.22208 4.29068 4.29831 4.33950 4.66165 4.82839 4.84880 4.95986 5.11319 5.14272 5.27423 5.42175 5.75597 5.84338 9.78035 9.81559 23.53271 23.71806 23.80541 23.83621 23.88113 23.90682 23.94249 23.96976 23.97804 23.98825 24.00846 24.01882 24.06927 24.15320 24.33510 25.89370 25.94429 26.12185 26.26413 26.68850 26.79766 35.63207 35.88899 49.97048 50.02758 215.77328 215.81516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.189211 0.343626 -0.008481 -0.416384 0.123159 -0.343333 1.063879 -0.245740 -0.522272 -0.598273 -0.499335 -0.041553 -0.124202 -0.601000 -0.669219 -1.397508 0.646936 0.008592 -0.654773 -0.698308 0.877675 0.186686 0.348088 0.191169 0.188116 0.192879 0.166281 0.168739 0.172184 0.169846 0.158503 0.212353 0.254242 0.183525 0.189485 0.190925 0.198105 0.201693 0.194483 -0.00000 -1.3480 3.0469 6.0797 6.9328 -146.7974 -147.8888 -144.9795 -4.1283 -18.3111 -17.0789 -0.2422 -1.3336 1.5758 -4.1283 -18.3111 -17.0789 -38.1640 60.3962 32.9502 -16.3769 12.2251 65.5540 33.6253 17.2097 23.2902 22.7587 -5095.7723 -2719.7725 -1769.3175 50.8650 -60.7891 -131.0023 -150.3524 -95.8311 -44.8897 -1282.8021 -1202.2599 -754.0875 -46.6099 -52.6786 -45.6277 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON35 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum fenoxanil CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1763.1343883 RMSD=3.185e-09 PG=C01 [X(C15H18Cl2N2O2)] 0 1.4742238209 -2.5374132924 -1.7585447854 0 3.8260139881 2.3045152318 -1.0925307703 0 0.2509496213 -2.0024484991 0.8211294884 0 -2.1605321839 -0.1446373393 2.7015589353 0 -1.9217968711 -0.3967485698 0.4489771234 0 -1.9577987754 2.9301684008 1.2905633763 0 -2.7248905045 0.7555159974 0.0150825954 0 -2.4599687815 1.0338379279 -1.5068771718 0 -4.2193839989 0.5421434736 0.3220252412 0 -2.9943519624 -0.0859353831 -2.40908427 0 -0.9794078869 1.3090609814 -1.8075866972 0 -1.6468721679 -0.7039802001 1.7289537853 0 -0.6299332202 -1.832929566 1.9489185103 0 -2.2754161904 1.9570907154 0.7562020886 0 -1.3347159403 -3.164537056 2.1528177947 0 1.0964413283 -0.9872869695 0.4650200865 0 1.7515872201 -1.1136398008 -0.7694217112 0 1.314789672 0.1681666417 1.2178371175 0 2.5940753688 -0.1201095222 -1.2486926572 0 2.1530157487 1.1760686147 0.748661251 0 2.7799425101 1.0231870161 -0.4798333077 0 -3.0301786888 1.9428709265 -1.719466642 0 -1.4284581695 -0.9080512515 -0.2698399951 0 -4.378729999 0.4655837652 1.3971011101 0 -4.80256405 1.3783512972 -0.0685159968 0 -4.5569531133 -0.3812616059 -0.1471131933 0 -4.0710019106 -0.226929553 -2.3057590607 0 -2.7913378083 0.1761194561 -3.4503895886 0 -2.4998243925 -1.0419766783 -2.2122356631 0 -0.880963072 1.6499610214 -2.8407979999 0 -0.5593277685 2.0810870993 -1.158696596 0 -0.3690278723 0.4093722094 -1.7016624655 0 -0.0544829618 -1.5703200223 2.8391616204 0 -0.5989909155 -3.9386261338 2.377389414 0 -1.8900448404 -3.4446914367 1.2552037101 0 -2.0289754436 -3.0854683804 2.9912430183 0 0.8256473299 0.3066954382 2.1718520973 0 3.0786241518 -0.2341709253 -2.2087995442 0 2.3015589353 2.0707866521 1.3386384125 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H18Cl2N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4742,-2.5374,-1.7585;3.826,2.3045,-1.0925;.251,-2.0024,.8211;-2.1605,-.1446,2.7016;-1.9218,-.3967,.449;-1.9578,2.9302,1.2906;-2.7249,.7555,.0151;-2.46,1.0338,-1.5069;-4.2194,.5421,.322;-2.9944,-.0859,-2.4091;-.9794,1.3091,-1.8076;-1.6469,-.704,1.729;-.6299,-1.8329,1.9489;-2.2754,1.9571,.7562;-1.3347,-3.1645,2.1528;1.0964,-.9873,.465;1.7516,-1.1136,-.7694;1.3148,.1682,1.2178;2.5941,-.1201,-1.2487;2.153,1.1761,.7487;2.7799,1.0232,-.4798;-3.0302,1.9429,-1.7195;-1.4285,-.9081,-.2698;-4.3787,.4656,1.3971;-4.8026,1.3784,-.0685;-4.557,-.3813,-.1471;-4.071,-.2269,-2.3058;-2.7913,.1761,-3.4504;-2.4998,-1.042,-2.2122;-.881,1.65,-2.8408;-.5593,2.0811,-1.1587;-.369,.4094,-1.7017;-.0545,-1.5703,2.8392;-.599,-3.9386,2.3774;-1.89,-3.4447,1.2552;-2.029,-3.0855,2.9912;.8256,.3067,2.1719;3.0786,-.2342,-2.2088;2.3016,2.0708,1.3386; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fenoxanil CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1123 A 997 A 997 1450 1123 86 86 2045.4599649782 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0527474770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.423907 0.000000 2.904704 5.915498 0.000000 6.231320 7.498813 3.578089 0.000000 4.581327 6.535320 2.727196 2.279184 0.000000 7.139348 6.286738 5.424910 3.389165 3.431900 0.000000 5.623317 6.822064 4.136630 2.888933 1.470013 2.635222 0.000000 5.319309 6.426499 4.689107 4.380571 2.482252 3.416712 1.569716 0.000000 6.799236 8.356755 5.167972 3.220671 2.485265 3.428629 1.540536 2.584993 0.000000 5.138202 7.346085 4.963798 5.178550 3.068468 4.884539 2.580162 1.534091 3.058455 0.000000 4.562683 4.959265 4.403410 4.882693 2.981604 3.630946 2.583650 1.535654 3.952323 2.523453 0.000000 5.026466 6.853051 2.472224 1.233966 1.344736 3.673676 2.495918 3.761880 3.185920 4.395571 4.123707 0.000000 4.320771 6.798848 1.441041 2.399902 2.445680 4.988363 3.850794 4.848702 4.601294 5.256867 4.909742 1.535277 0.000000 6.370582 6.384823 4.697307 2.866160 2.399999 1.154687 1.481576 2.451119 2.443276 3.835344 2.944927 2.902174 4.300516 0.000000 4.856149 8.189991 2.374485 3.178503 3.302785 6.186853 4.676464 5.682069 5.041090 5.748315 5.985326 2.516236 1.520353 5.391338 0.000000 2.736759 4.551098 1.368292 4.039807 3.075509 5.035510 4.224024 4.541077 5.533318 5.080108 3.840196 3.033737 2.428464 4.485930 3.674181 0.000000 1.755684 4.011412 2.360455 5.318961 3.936011 5.861354 4.914066 4.784632 6.291691 5.125291 3.795471 4.237833 3.684887 5.289014 4.719209 1.403220 0.000000 4.025473 4.025920 2.449633 3.791720 3.374280 4.282964 4.255657 4.735214 5.618667 5.638070 3.964615 3.129428 2.884582 4.037689 4.359012 1.396239 2.404791 0.000000 2.712448 2.724126 3.649329 6.181536 4.832361 6.039170 5.536718 5.190531 7.023458 5.707731 3.889045 5.214683 4.853113 5.660946 6.022808 2.435511 1.388016 2.793465 0.000000 4.531753 2.731722 3.704872 4.915767 4.378089 4.502146 4.950654 5.136858 6.418049 6.169231 4.045265 4.351403 4.270772 4.496783 5.742542 2.424234 2.776416 1.392342 2.421577 0.000000 4.002234 1.763935 4.152443 5.991107 4.998526 5.405282 5.533514 5.339626 7.061512 6.188266 3.997170 5.240089 5.067888 5.287401 6.434151 2.787280 2.389018 2.399962 1.390258 1.387663 0.000000 6.353276 6.894288 5.725904 4.965828 3.377052 3.344404 2.124070 1.093926 2.746623 2.143108 2.148288 4.561903 5.785750 2.588205 6.629841 5.512422 5.754140 5.536793 6.009139 5.791817 6.011657 0.000000 3.646454 6.213444 2.282177 3.154036 1.010699 4.176959 2.128233 2.522937 3.200412 2.775656 2.735306 2.021021 2.532969 3.158977 3.312067 2.630858 3.225606 3.301036 4.214235 4.267066 4.635128 3.576966 0.000000 7.296106 8.769137 5.277960 2.644689 2.771115 3.456362 2.174677 3.526705 1.089514 4.087508 4.747301 2.990159 4.431833 2.656929 4.797385 5.740828 6.690931 5.704100 7.480861 6.602194 7.421617 3.703237 3.656456 0.000000 7.588641 8.738349 6.144858 4.119847 3.423098 3.513961 2.170631 2.770438 1.091726 3.300307 4.200677 4.186334 5.638547 2.720584 6.131731 6.378022 7.046857 6.367203 7.638617 7.006339 7.601956 2.487101 4.080779 1.777868 0.000000 6.604604 8.853324 5.165430 3.730115 2.701779 4.448380 2.162180 2.872074 1.089367 2.765041 4.291060 3.477405 4.682112 3.389584 4.839330 5.718640 6.381326 6.053290 7.240089 6.946321 7.477514 3.194515 3.174909 1.770172 1.778409 0.000000 6.032189 8.381109 5.622203 5.360028 3.498070 5.231293 2.857188 2.196173 2.742032 1.090748 3.487893 4.731056 5.702848 4.167695 5.999642 5.912515 6.086800 6.448146 6.749226 7.073633 7.199461 2.476911 3.404692 3.779609 2.849099 2.218044 0.000000 5.331099 7.340226 5.678692 6.192517 4.036005 5.545828 3.514202 2.150053 4.050235 1.092797 2.695449 5.376800 6.153087 4.597113 6.684135 5.639040 5.430399 6.217128 5.825624 6.563426 6.370313 2.484864 3.626122 5.108989 4.114300 3.786780 1.763567 0.000000 4.270272 7.243547 4.206016 5.006567 2.798658 5.323658 2.870990 2.192744 3.448014 1.094222 2.828919 4.046572 4.630044 4.225682 4.991636 4.483728 4.490139 5.270780 5.265555 5.944372 5.928074 3.071386 2.222310 4.339394 3.969399 2.988821 1.772469 1.761182 0.000000 4.924660 5.063646 5.294434 5.964529 4.011854 4.457202 3.515132 2.156899 4.730303 2.768777 1.092442 5.197142 5.927472 3.870044 6.951365 4.668366 4.342627 4.846603 4.212344 4.723751 4.401049 2.441784 3.667834 5.621113 4.810226 4.989459 3.739697 2.488643 3.203487 0.000000 5.081899 4.391528 4.609938 4.734900 3.252784 2.945426 2.797241 2.197816 4.237558 3.491246 1.092497 4.156667 4.998178 2.574329 6.251714 3.846160 3.962088 3.580432 3.846728 3.437132 3.568015 2.537454 3.237345 4.871323 4.437047 4.802861 4.355978 3.723255 3.824787 1.766008 0.000000 3.476256 4.643381 3.544817 4.785893 2.772395 4.222798 2.935493 2.190875 4.351802 2.763712 1.092348 3.826430 4.292171 3.474312 5.344380 2.965261 2.772300 3.378890 3.043931 3.598974 3.433023 3.071426 2.215426 5.067860 4.823104 4.536567 3.804527 2.996671 2.628192 1.760332 1.767953 0.000000 4.940761 6.747652 2.086259 2.546949 3.252247 5.125931 4.529460 5.608570 5.305175 6.195992 5.544239 2.125749 1.092080 4.659817 2.156755 2.702055 4.061074 2.743344 5.082177 4.097059 5.077004 6.479071 3.462990 4.992350 6.300280 5.532082 6.663883 7.078056 5.636972 6.581430 5.437878 4.963588 0.000000 4.834001 8.402251 2.625477 4.115562 4.244230 7.085752 5.668766 6.578462 6.116295 6.594794 6.722869 3.461424 2.149070 6.340199 1.091301 3.904107 4.838201 4.676843 6.158345 6.032114 6.648346 7.568812 4.108555 5.885954 7.205743 5.890112 6.911109 7.463278 5.750513 7.651228 6.981578 5.966292 2.473580 0.000000 4.606966 8.440294 2.617698 3.613235 3.152930 6.375318 4.458319 5.292554 4.710785 5.091929 5.727836 2.791965 2.160300 5.438452 1.092057 3.947446 4.774347 4.829607 6.117980 6.160710 6.691866 6.258945 2.995557 4.637234 5.787637 4.296917 5.271719 6.005432 4.262394 6.614451 6.175107 5.090222 3.064552 1.780475 0.000000 5.927331 8.944833 3.328721 2.957991 3.701867 6.251821 4.908665 6.114534 5.008211 6.252414 6.591073 2.722290 2.147699 5.521190 1.091423 4.533475 5.685364 4.991180 6.938516 6.378003 7.214923 6.962571 3.966917 4.546714 6.081168 4.853111 6.356048 7.260426 5.610147 7.599666 6.787868 6.082162 2.493476 1.774697 1.778251 0.000000 4.894653 4.863094 2.736215 3.066196 3.318370 3.925156 4.178446 4.985685 5.378628 5.977586 4.483179 2.707578 2.597385 3.787409 4.088641 2.158934 3.394968 1.081016 3.874226 2.131476 3.371063 5.717239 3.538144 5.264127 6.151785 5.901125 6.656646 6.686496 5.665501 5.462924 4.019848 4.054862 2.177870 4.482700 4.721031 4.508553 0.000000 2.842843 2.872207 4.505887 7.181114 5.665194 6.901025 6.293323 5.725081 7.763289 6.078086 4.360064 6.169031 5.796210 6.500662 6.862093 3.412557 2.146230 3.874897 1.081482 3.404717 2.158584 6.503571 4.952522 8.312900 8.324312 7.910387 7.150287 6.013845 5.636635 4.430317 4.438224 3.543676 6.089628 6.948451 6.855249 7.826743 4.955658 0.000000 5.613603 2.879093 4.589560 5.164873 4.971616 4.345455 5.361616 5.643081 6.774433 6.836925 4.609089 4.841672 4.919867 4.615285 6.426041 3.401078 3.858362 2.146688 3.402921 1.081970 2.152477 6.147828 5.037232 6.870688 7.275171 7.433652 7.692247 7.243076 6.734336 5.270031 3.797560 4.374444 4.589135 6.753165 6.927987 6.933368 2.446340 4.301276 0.000000 C15H18Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0786999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7619,2.199,1.9717;4.333,-1.818,-.6113;-.045,2.1482,-.302;-2.668,.4524,-2.0476;-1.8629,.1483,.0629;-1.7817,-2.7995,-1.6926;-2.3984,-1.1987,.3077;-1.7092,-1.8123,1.5775;-3.9343,-1.1763,.4256;-2.0947,-1.076,2.867;-.1821,-1.8942,1.4387;-1.9731,.8204,-1.0966;-1.1731,2.1268,-1.1984;-2.0429,-2.0693,-.8371;-2.0393,3.322,-.834;.9643,1.2385,-.4637;1.9091,1.1518,.5702;1.0905,.3745,-1.5532;2.9461,.2302,.5299;2.1223,-.5589,-1.6061;3.0357,-.6238,-.5635;-2.1057,-2.8302,1.6359;-1.2504,.5331,.7688;-4.3822,-.852,-.5131;-4.303,-2.1735,.6736;-4.2269,-.4797,1.2105;-3.1684,-1.1025,3.0575;-1.595,-1.5601,3.7097;-1.7714,-.0307,2.8543;.2234,-2.4693,2.2744;.126,-2.3859,.513;.2823,-.9059,1.4674;-.8328,2.2088,-2.2329;-1.4736,4.2437,-.981;-2.3601,3.2584,.2079;-2.9205,3.3439,-1.4776;.381,.4056,-2.3682;3.6554,.1734,1.3444;2.1985,-1.2297,-2.4516; 0.3213813 0.2001111 0.1741328 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 997 RedAO= T EigKep= 1.13D-06 NBF= 997 NBsUse= 994 1.00D-06 EigRej= 9.30D-07 NBFU= 994 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1117 1111 1111 1117 1117 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1763.13934600119 -1763.20004898529 -0.060702984105 -1763.20001035958 0.000038625713 -1763.20040400997 -0.000393650388 -1763.20044748577 -0.000043475806 -1763.20045234154 -0.000004855769 -1763.20045345450 -0.000001112954 -1763.20045349979 -0.000000045288 -1763.20045350876 -0.000000008977 -1763.20045350918 -0.000000000414 -1763.20045350942 -0.000000000240 -1763.20045350916 0.000000000258 -1763.20045351 12 1.757038929966e+03 -8.238700668368e+03 2.673040811206e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413036058 LenY= 1411773806 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT34367.400S 2024-09-20T01:22:05.000 -101.56302 -101.55957 -19.17558 -19.11346 -14.35777 -14.32274 -10.29217 -10.26843 -10.25887 -10.24883 -10.24763 -10.24313 -10.22410 -10.19974 -10.19405 -10.19212 -10.19176 -10.16765 -10.16705 -10.15686 -10.15480 -9.47777 -9.47427 -7.24167 -7.23807 -7.23306 -7.23251 -7.22951 -7.22922 -1.09033 -1.05788 -0.95762 -0.91924 -0.91083 -0.87759 -0.83564 -0.82876 -0.79359 -0.76139 -0.75952 -0.72943 -0.69320 -0.67509 -0.66067 -0.63387 -0.61569 -0.60670 -0.59002 -0.56543 -0.54703 -0.51687 -0.50370 -0.49291 -0.47262 -0.46665 -0.46322 -0.45620 -0.44680 -0.44602 -0.44248 -0.42898 -0.41780 -0.40777 -0.40478 -0.40364 -0.39408 -0.39299 -0.38811 -0.38492 -0.38142 -0.37799 -0.37485 -0.36576 -0.35927 -0.35550 -0.34614 -0.34070 -0.33750 -0.33152 -0.32830 -0.32328 -0.32105 -0.28899 -0.28164 -0.26863 -0.23878 -0.03993 -0.02501 -0.01268 -0.01108 -0.00077 0.00831 0.01144 0.01284 0.01574 0.02124 0.02357 0.03454 0.03593 0.03708 0.04055 0.04306 0.05103 0.05719 0.06027 0.06203 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0.47185 0.47300 0.48314 0.48627 0.48672 0.48987 0.49855 0.50000 0.50508 0.50828 0.51756 0.52184 0.52498 0.52943 0.53114 0.53727 0.53839 0.54684 0.55193 0.55671 0.55918 0.56215 0.56491 0.56982 0.57354 0.57572 0.57816 0.58661 0.58868 0.59539 0.59570 0.59700 0.60069 0.60190 0.60611 0.60632 0.61239 0.61593 0.62095 0.62876 0.62960 0.63387 0.63800 0.64250 0.64531 0.64931 0.65419 0.65618 0.65935 0.66131 0.66609 0.67010 0.67631 0.67759 0.68481 0.69040 0.69369 0.69744 0.70017 0.70428 0.70790 0.71265 0.72007 0.72400 0.73133 0.73396 0.74339 0.74780 0.75075 0.75531 0.75826 0.76296 0.77303 0.77473 0.77905 0.78201 0.79328 0.79440 0.80083 0.80399 0.81022 0.81674 0.82021 0.82518 0.82929 0.83448 0.83555 0.84236 0.85077 0.85828 0.86589 0.87320 0.87562 0.88009 0.88882 0.89674 0.90225 0.90342 0.91331 0.92202 0.92744 0.93503 0.94226 0.94986 0.95122 0.95413 0.96391 0.96422 0.97159 0.97544 0.98399 0.98627 0.99446 1.00248 1.01498 1.02072 1.02834 1.03030 1.03875 1.04303 1.04905 1.05544 1.05865 1.06364 1.07070 1.07813 1.08745 1.08995 1.09648 1.10455 1.10832 1.10885 1.11861 1.11944 1.12544 1.13005 1.13498 1.13671 1.14397 1.14712 1.14852 1.15511 1.15772 1.15886 1.16516 1.17007 1.17263 1.17726 1.18466 1.18984 1.19417 1.19776 1.20795 1.20978 1.21319 1.21763 1.22620 1.23135 1.23439 1.23732 1.23979 1.24137 1.24618 1.25068 1.25726 1.26437 1.26904 1.27081 1.28040 1.28533 1.29135 1.29316 1.30320 1.30450 1.30583 1.30990 1.32241 1.32667 1.33193 1.33440 1.33724 1.34124 1.34761 1.35078 1.35543 1.35851 1.37012 1.37299 1.37616 1.38360 1.38704 1.39124 1.39668 1.39854 1.40719 1.40885 1.41659 1.41964 1.42462 1.42902 1.43568 1.43884 1.44195 1.45127 1.46017 1.46555 1.46978 1.47296 1.47929 1.48499 1.48975 1.49321 1.50033 1.50425 1.51119 1.52502 1.52982 1.53195 1.53326 1.54631 1.54993 1.55336 1.56029 1.56921 1.58242 1.59040 1.59517 1.60467 1.60760 1.61235 1.61914 1.62522 1.63048 1.64435 1.65315 1.65732 1.66946 1.67602 1.67776 1.68303 1.69048 1.69269 1.70660 1.71502 1.71624 1.72638 1.73789 1.74964 1.75205 1.76897 1.78189 1.78802 1.79314 1.81017 1.81294 1.81628 1.83082 1.83857 1.84944 1.85439 1.85956 1.86309 1.88321 1.88946 1.90559 1.91220 1.91924 1.93175 1.94221 1.94540 1.95126 1.95821 1.96464 1.98083 1.98831 1.99575 2.00698 2.01081 2.02244 2.03281 2.04288 2.05084 2.05788 2.06417 2.06831 2.07461 2.08299 2.09309 2.10383 2.10917 2.11602 2.12006 2.12549 2.13245 2.13787 2.14096 2.14912 2.16102 2.16957 2.17731 2.18622 2.19401 2.19786 2.20387 2.21839 2.22381 2.23492 2.23750 2.24983 2.26021 2.26429 2.27838 2.28849 2.29668 2.30288 2.32665 2.32763 2.33412 2.34895 2.35757 2.36871 2.37171 2.39273 2.40934 2.42295 2.42841 2.43444 2.43698 2.45317 2.46287 2.46488 2.48181 2.49623 2.51178 2.52128 2.52188 2.54498 2.55014 2.56725 2.59371 2.62543 2.63306 2.64180 2.65723 2.67992 2.69525 2.70138 2.71627 2.73585 2.75066 2.76929 2.77354 2.78097 2.79199 2.80191 2.80461 2.81389 2.82536 2.83178 2.84225 2.85193 2.85934 2.87161 2.87321 2.87687 2.88343 2.89702 2.89808 2.90790 2.91789 2.92505 2.93191 2.93523 2.93869 2.94872 2.95152 2.96378 2.96478 2.97508 2.97584 2.98636 2.98947 2.99489 3.00916 3.01554 3.02669 3.03624 3.04519 3.04858 3.06133 3.06208 3.08168 3.08806 3.09436 3.10643 3.10747 3.12978 3.13207 3.14374 3.15304 3.16553 3.16731 3.17474 3.18038 3.19185 3.19608 3.21151 3.21470 3.21967 3.22799 3.23259 3.24357 3.25222 3.25997 3.26810 3.27640 3.28226 3.28843 3.29419 3.30049 3.30513 3.31509 3.32139 3.32311 3.34135 3.34411 3.35205 3.35926 3.36283 3.36967 3.37973 3.38836 3.39767 3.40626 3.41852 3.42258 3.43220 3.44146 3.45454 3.47781 3.48061 3.48676 3.49032 3.50324 3.50647 3.51709 3.52105 3.54376 3.55659 3.56034 3.57587 3.58261 3.59792 3.61014 3.61542 3.62428 3.63984 3.64611 3.66111 3.66506 3.67566 3.67988 3.68257 3.69428 3.70298 3.70900 3.72751 3.73026 3.74375 3.75153 3.76889 3.78069 3.78656 3.79320 3.80608 3.81506 3.82922 3.83835 3.84824 3.87232 3.87578 3.88218 3.89592 3.90343 3.91730 3.94052 3.95750 3.96786 3.98789 4.00759 4.02359 4.03107 4.04835 4.05786 4.07120 4.08806 4.09107 4.09897 4.12899 4.14928 4.15323 4.17090 4.17711 4.18333 4.21224 4.22763 4.24068 4.24869 4.26045 4.27066 4.27599 4.28530 4.30555 4.31286 4.31842 4.32193 4.32779 4.33945 4.34283 4.34744 4.34991 4.36026 4.36631 4.38177 4.38672 4.39313 4.39527 4.40731 4.41206 4.41329 4.43134 4.44203 4.45285 4.46772 4.47138 4.48294 4.49604 4.50807 4.51102 4.52708 4.53173 4.54297 4.55386 4.55877 4.56178 4.58311 4.58863 4.59339 4.59989 4.61201 4.61566 4.62862 4.63538 4.65352 4.65731 4.66530 4.67703 4.68726 4.70622 4.71780 4.73526 4.73923 4.76083 4.76592 4.77022 4.78770 4.81053 4.82718 4.84039 4.85077 4.87050 4.91197 4.92184 4.93125 4.97886 4.98765 5.02024 5.07043 5.10600 5.12988 5.15592 5.15813 5.17919 5.18058 5.19188 5.22700 5.24668 5.25424 5.27703 5.28664 5.29367 5.31239 5.37689 5.38547 5.42298 5.45420 5.46411 5.46842 5.48586 5.49136 5.50765 5.52948 5.57227 5.59369 5.60331 5.62916 5.67778 5.69359 5.69864 5.75396 5.77773 5.78674 5.79023 5.81168 5.81935 5.82516 5.84031 5.84127 5.85298 5.86004 5.87215 5.87714 5.88690 5.90939 5.92413 5.93600 5.94724 6.00874 6.05348 6.13666 6.29244 6.30941 6.37015 6.38318 6.52499 6.64599 6.74465 6.84049 6.99709 7.11171 7.13494 7.14166 7.15447 7.16986 7.19853 7.20805 7.21778 7.23991 7.24720 7.25303 7.27624 7.29321 7.30137 7.30876 7.31485 7.32488 7.33962 7.35654 7.37967 7.39490 7.40178 7.41317 7.42224 7.43480 7.44650 7.46897 7.49048 7.50772 7.53462 7.55448 7.61161 7.61699 7.62709 7.63510 7.66217 7.67128 7.69411 7.74863 7.76557 7.78048 7.79838 7.84420 7.85869 7.86368 7.87639 7.88878 7.93332 7.94012 7.94939 7.99723 8.00806 8.00968 8.09940 8.12582 8.15556 8.17430 8.18906 8.19418 8.23076 8.25578 8.28915 8.29746 8.36960 8.40388 8.41898 8.43794 8.49376 8.53328 8.59867 8.65675 8.70431 8.77151 8.95234 9.35904 10.03837 10.09883 10.22782 10.23316 10.48084 10.70476 10.87946 10.90393 10.94318 11.20831 11.24428 11.42918 14.44439 14.45398 14.47327 14.51835 14.58957 14.68267 14.83559 15.05988 15.10616 15.12801 24.00589 24.31310 24.31592 24.38249 24.41999 24.50069 24.50528 24.60415 24.92488 24.95144 25.19056 25.28533 25.34162 25.39561 25.77838 26.10759 26.26096 26.83913 27.21502 28.15253 28.53957 36.20969 37.02318 50.30641 50.46130 216.05256 216.11821 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.686156 -0.482178 -0.702318 -0.863870 -0.262732 -1.273591 -0.065487 0.086476 -0.257715 -0.421986 -0.669851 0.629635 0.353983 0.909247 -0.495593 0.437699 0.943779 -0.384779 -0.681813 -0.582076 1.114634 0.139187 0.281275 0.188871 0.173844 0.174843 0.167737 0.157889 0.177214 0.161006 0.182625 0.301815 0.207274 0.159994 0.180901 0.174940 0.184170 0.170729 0.170379 -0.00000 -1.3607 3.1751 6.1038 7.0135 -146.5330 -147.3583 -144.7938 -3.8811 -18.4015 -17.0684 -0.3046 -1.1299 1.4346 -3.8811 -18.4015 -17.0684 -38.1862 61.6217 32.4594 -15.9400 13.1649 64.9359 33.5455 17.0162 23.4417 22.4748 -5087.0309 -2713.5260 -1768.5198 55.1672 -61.5102 -128.3335 -150.2647 -95.4189 -45.3115 -1282.0304 -1199.0945 -753.7746 -46.7699 -53.3546 -45.0356 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON35 ALCAMI 2024-09-20T00:00:00.000 0 Single Point fenoxanil CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1763.2004535 RMSD=5.145e-09 Dipole=-0.8414953,-1.9507597,-1.7607587 Quadrupole=5.8233186,-6.3997798,0.5764612,4.8657239,13.7915673,-10.295511 PG=C01 [X(C15H18Cl2N2O2)] 0 1.4742238209 -2.5374132924 -1.7585447854 0 3.8260139881 2.3045152318 -1.0925307703 0 0.2509496213 -2.0024484991 0.8211294884 0 -2.1605321839 -0.1446373393 2.7015589353 0 -1.9217968711 -0.3967485698 0.4489771234 0 -1.9577987754 2.9301684008 1.2905633763 0 -2.7248905045 0.7555159974 0.0150825954 0 -2.4599687815 1.0338379279 -1.5068771718 0 -4.2193839989 0.5421434736 0.3220252412 0 -2.9943519624 -0.0859353831 -2.40908427 0 -0.9794078869 1.3090609814 -1.8075866972 0 -1.6468721679 -0.7039802001 1.7289537853 0 -0.6299332202 -1.832929566 1.9489185103 0 -2.2754161904 1.9570907154 0.7562020886 0 -1.3347159403 -3.164537056 2.1528177947 0 1.0964413283 -0.9872869695 0.4650200865 0 1.7515872201 -1.1136398008 -0.7694217112 0 1.314789672 0.1681666417 1.2178371175 0 2.5940753688 -0.1201095222 -1.2486926572 0 2.1530157487 1.1760686147 0.748661251 0 2.7799425101 1.0231870161 -0.4798333077 0 -3.0301786888 1.9428709265 -1.719466642 0 -1.4284581695 -0.9080512515 -0.2698399951 0 -4.378729999 0.4655837652 1.3971011101 0 -4.80256405 1.3783512972 -0.0685159968 0 -4.5569531133 -0.3812616059 -0.1471131933 0 -4.0710019106 -0.226929553 -2.3057590607 0 -2.7913378083 0.1761194561 -3.4503895886 0 -2.4998243925 -1.0419766783 -2.2122356631 0 -0.880963072 1.6499610214 -2.8407979999 0 -0.5593277685 2.0810870993 -1.158696596 0 -0.3690278723 0.4093722094 -1.7016624655 0 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